CID 16204749

Ristocetina

Structural Information

Molecular Formula
C95H110N8O44
SMILES
C[C@H]1[C@@H]([C@@H](C[C@H](O1)O[C@H]2[C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=C(C=CC(=C6)[C@H](C(=O)N3)NC(=O)[C@H]7C8=CC(=C(C(=C8)OC9=CC=C2C=C9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O)OC1=CC=C(C=C1)[C@H]([C@@H]1C(=O)N[C@@H](C2=CC(=C(C(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N1)N)O)C)O)C(=O)N7)O)O)C(=O)OC)N)O
InChI
InChI=1S/C95H110N8O44/c1-30-47(109)18-37-20-49(30)139-50-19-35(9-16-46(50)108)59(97)84(125)102-64-68(113)33-5-11-40(12-6-33)137-52-21-38-22-53(81(52)145-95-83(76(121)72(117)56(143-95)29-134-91-78(123)73(118)67(112)32(3)136-91)147-94-82(75(120)71(116)55(27-105)142-94)146-92-77(122)69(114)48(110)28-133-92)138-41-13-7-34(8-14-41)80(144-57-25-44(96)66(111)31(2)135-57)65-89(130)101-63(90(131)132-4)43-23-39(106)24-51(140-93-79(124)74(119)70(115)54(26-104)141-93)58(43)42-17-36(10-15-45(42)107)60(85(126)103-65)98-87(128)62(38)99-86(127)61(37)100-88(64)129/h5-24,31-32,44,48,54-57,59-80,82-83,91-95,104-124H,25-29,96-97H2,1-4H3,(H,98,128)(H,99,127)(H,100,129)(H,101,130)(H,102,125)(H,103,126)/t31-,32-,44+,48+,54+,55-,56+,57+,59+,60+,61-,62+,63-,64+,65-,66-,67-,68+,69+,70+,71-,72+,73+,74-,75+,76-,77-,78+,79-,80+,82+,83+,91?,92-,93+,94-,95-/m0/s1
InChIKey
VUOPFFVAZTUEGW-FBMDODLCSA-N
Compound name
methyl (1S,2R,18R,19R,22R,34S,37R,40R,52S)-22-amino-2-[(2S,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-64-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1522
References

382
Patents

2066.6616 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2067.6689 315.0
[M+Na]+ 2089.6508 332.5
[M-H]- 2065.6543 319.1
[M+NH4]+ 2084.6954 320.8
[M+K]+ 2105.6248 315.9
[M+H-H2O]+ 2049.6589 314.9
[M+HCOO]- 2111.6598 320.5
[M+CH3COO]- 2125.6755 320.7
[M+Na-2H]- 2087.6363 326.6
[M]+ 2066.6611 324.6
[M]- 2066.6621 324.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.