CID 16133980

562105-20-8

Structural Information

Molecular Formula
C81H80Cl2N10O23
SMILES
CCCCC1=CC=C(C=C1)CN2CCN(CC2)CC3=C(C=C4[C@H](NC(=O)[C@@H]5[C@@H](C6=CC(=C(C=C6)OC7=CC8=CC(=C7O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)O)O)O)N)OC1=CC=C(C[C@@H]2C(=O)N[C@@H](C6=C(C(=CC(=C6)OC6=C(C=CC(=C6)[C@H](C(=O)N2)NC)O)O)Cl)C(=O)N[C@H]8C(=O)N[C@H](C2=CC(=C(C=C2)O)C4=C3O)C(=O)N5)C=C1)Cl)O)C(=O)O)O
InChI
InChI=1S/C81H80Cl2N10O23/c1-3-4-5-35-6-8-37(9-7-35)33-92-20-22-93(23-21-92)34-47-52(96)32-45-58(68(47)99)44-25-38(12-17-50(44)94)62-75(104)91-66(78(107)90-65(45)79(108)109)67(98)40-14-19-54(48(82)26-40)114-57-29-41-28-56(71(57)115-81-60(84)69(100)70(101)72(116-81)80(110)111)112-42-15-10-36(11-16-42)24-49-73(102)89-64(77(106)88-63(41)76(105)87-62)46-30-43(31-53(97)59(46)83)113-55-27-39(13-18-51(55)95)61(85-2)74(103)86-49/h6-19,25-32,49,60-67,69-70,72,81,85,94-101H,3-5,20-24,33-34,84H2,1-2H3,(H,86,103)(H,87,105)(H,88,106)(H,89,102)(H,90,107)(H,91,104)(H,108,109)(H,110,111)/t49-,60-,61-,62-,63-,64+,65+,66+,67-,69-,70+,72+,81-/m1/s1
InChIKey
HUFHNVYMKPXQMC-HQUACDRZSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-3-amino-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-48-[[4-[(4-butylphenyl)methyl]piperazin-1-yl]methyl]-5,32-dichloro-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,65-henicosaene-52-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1630.4775 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1631.4848 294.8
[M+Na]+ 1653.4667 309.4
[M-H]- 1629.4702 294.3
[M+NH4]+ 1648.5113 298.7
[M+K]+ 1669.4407 291.3
[M+H-H2O]+ 1613.4748 288.4
[M+HCOO]- 1675.4757 299.0
[M+CH3COO]- 1689.4914 299.9
[M+Na-2H]- 1651.4522 301.7
[M]+ 1630.4770 308.6
[M]- 1630.4780 308.6
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.