CID 3011621

Chembl453488

Structural Information

Molecular Formula
C32H50O7S
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC=C2[C@@]1([C@H]([C@@H](C3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OS(=O)(=O)O)C)O)OC(=O)C)C
InChI
InChI=1S/C32H50O7S/c1-18(2)19(3)10-11-20(4)23-13-14-24-22-12-15-25-30(6,7)26(39-40(35,36)37)16-17-31(25,8)27(22)28(34)29(32(23,24)9)38-21(5)33/h14,18,20,23,25-26,28-29,34H,3,10-13,15-17H2,1-2,4-9H3,(H,35,36,37)/t20-,23-,25+,26+,28-,29+,31+,32-/m1/s1
InChIKey
YIZOZMCCRSCPMN-OOPROCISSA-N
Compound name
[(3S,5R,10S,11R,12R,13R,17R)-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-sulfooxy-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

578.3277 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.33498 230.8
[M+Na]+ 601.31692 232.1
[M-H]- 577.32042 230.0
[M+NH4]+ 596.36152 243.9
[M+K]+ 617.29086 229.9
[M+H-H2O]+ 561.32496 229.2
[M+HCOO]- 623.32590 226.3
[M+CH3COO]- 637.34155 255.8
[M+Na-2H]- 599.30237 227.9
[M]+ 578.32715 235.2
[M]- 578.32825 235.2
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

No patent data available for this compound.