CID 5742967

Chembl1208171

Structural Information

Molecular Formula
C28H48O10S2
SMILES
CC(C)C(=C)CC[C@@H](COS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H]([C@H]4O)OS(=O)(=O)O)C)O)C
InChI
InChI=1S/C28H48O10S2/c1-16(2)17(3)6-7-18(15-37-39(31,32)33)20-10-11-21-19-8-9-22-26(30)24(38-40(34,35)36)12-13-27(22,4)25(19)23(29)14-28(20,21)5/h16,18-26,29-30H,3,6-15H2,1-2,4-5H3,(H,31,32,33)(H,34,35,36)/t18-,19-,20+,21-,22+,23-,24+,25+,26-,27-,28+/m0/s1
InChIKey
VLJKETWYHGOMNY-RBMFEVFDSA-N
Compound name
[(3R,4S,5S,8S,9S,10S,11S,13S,14S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-1-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

608.26886 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.27614 227.2
[M+Na]+ 631.25808 223.4
[M-H]- 607.26158 220.8
[M+NH4]+ 626.30268 234.6
[M+K]+ 647.23202 222.5
[M+H-H2O]+ 591.26612 227.7
[M+HCOO]- 653.26706 213.7
[M+CH3COO]- 667.28271 250.8
[M+Na-2H]- 629.24353 230.5
[M]+ 608.26831 229.2
[M]- 608.26941 229.2
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.