CID 16153763

Aglycoristocetin

Structural Information

Molecular Formula
C60H51N7O19
SMILES
CC1=C(C=C2C=C1OC3=C(C=CC(=C3)[C@H](C(=O)N[C@@H]4[C@@H](C5=CC=C(C=C5)OC6=C(C7=CC(=C6)[C@H](C(=O)N[C@@H]8C9=CC(=C(C=C9)O)C1=C(C=C(C=C1O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC=C(O7)C=C1)O)NC8=O)C(=O)OC)NC(=O)[C@H]2NC4=O)O)O)N)O)O
InChI
InChI=1S/C60H51N7O19/c1-23-37(71)16-28-18-39(23)86-40-17-26(7-14-36(40)70)44(61)54(76)66-49-51(73)24-3-9-31(10-4-24)84-41-19-29-20-42(53(41)75)85-32-11-5-25(6-12-32)52(74)50-59(81)65-48(60(82)83-2)34-21-30(68)22-38(72)43(34)33-15-27(8-13-35(33)69)45(55(77)67-50)62-57(79)47(29)63-56(78)46(28)64-58(49)80/h3-22,44-52,68-75H,61H2,1-2H3,(H,62,79)(H,63,78)(H,64,80)(H,65,81)(H,66,76)(H,67,77)/t44-,45-,46+,47-,48+,49-,50+,51-,52-/m1/s1
InChIKey
OYQWICYKFCGTRN-CAJRPZEHSA-N
Compound name
methyl (1S,2R,18R,19R,22R,34S,37R,40R,52S)-22-amino-2,18,26,31,44,47,49,64-octahydroxy-30-methyl-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(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
1
Annotation Hits

2
References

2
Patents

1173.324 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1174.3313 299.6
[M+Na]+ 1196.3132 313.9
[M-H]- 1172.3167 298.0
[M+NH4]+ 1191.3578 302.9
[M+K]+ 1212.2872 294.1
[M+H-H2O]+ 1156.3213 290.8
[M+HCOO]- 1218.3222 303.2
[M+CH3COO]- 1232.3379 304.2
[M+Na-2H]- 1194.2987 301.0
[M]+ 1173.3235 313.2
[M]- 1173.3245 313.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe