CID 6476843

Chembl405054

Structural Information

Molecular Formula
C58H86N2O16
SMILES
C[C@@H]1CCCC/C=C(/[C@H](C[C@@H]2CC[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@@H](/C=C(/[C@H]([C@H](C(=O)[C@@H](C1)C)OC)O)\C)C)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C5=CC=C(C=C5)[N+](=O)[O-])O)C)OC)\C
InChI
InChI=1S/C58H86N2O16/c1-34-16-12-11-13-17-35(2)48(71-8)32-44-25-19-40(7)58(68,76-44)54(64)55(65)59-27-15-14-18-45(59)57(67)75-49(33-46(61)36(3)29-39(6)52(63)53(73-10)51(62)38(5)28-34)37(4)30-41-20-26-47(50(31-41)72-9)74-56(66)42-21-23-43(24-22-42)60(69)70/h17,21-24,29,34,36-38,40-41,44-45,47-50,52-53,63,68H,11-16,18-20,25-28,30-33H2,1-10H3/b35-17+,39-29+/t34-,36-,37-,38-,40-,41+,44+,45+,47-,48+,49+,50-,52-,53+,58-/m1/s1
InChIKey
ZNWSPLUULVYEJE-SQSHSNCHSA-N
Compound name
[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23R,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,28-dien-12-yl]propyl]-2-methoxycyclohexyl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1066.5978 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1067.6051 322.0
[M+Na]+ 1089.5870 326.0
[M-H]- 1065.5905 321.3
[M+NH4]+ 1084.6316 323.0
[M+K]+ 1105.5610 305.0
[M+H-H2O]+ 1049.5951 297.5
[M+HCOO]- 1111.5960 323.1
[M+CH3COO]- 1125.6117 325.0
[M+Na-2H]- 1087.5725 350.7
[M]+ 1066.5973 346.1
[M]- 1066.5983 346.1
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

No patent data available for this compound.