CID 15768142

Chembl1741120

Structural Information

Molecular Formula
C27H48O11S2
SMILES
CC(C)CCC[C@@H](COS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@@H]([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)O)C
InChI
InChI=1S/C27H48O11S2/c1-15(2)6-5-7-16(14-37-39(31,32)33)18-10-11-19-17-8-9-20-23(28)21(38-40(34,35)36)12-13-26(20,3)22(17)24(29)25(30)27(18,19)4/h15-25,28-30H,5-14H2,1-4H3,(H,31,32,33)(H,34,35,36)/t16-,17-,18+,19-,20+,21+,22+,23-,24+,25+,26-,27+/m0/s1
InChIKey
KLTBPPZMCKDFRK-AVGDXGFQSA-N
Compound name
[(2R)-6-methyl-2-[(3R,4S,5S,8S,9S,10S,11R,12S,13S,14S,17R)-4,11,12-trihydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.2638 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.27108 225.7
[M+Na]+ 635.25302 222.2
[M-H]- 611.25652 218.3
[M+NH4]+ 630.29762 232.5
[M+K]+ 651.22696 221.7
[M+H-H2O]+ 595.26106 226.4
[M+HCOO]- 657.26200 212.1
[M+CH3COO]- 671.27765 249.9
[M+Na-2H]- 633.23847 230.5
[M]+ 612.26325 228.9
[M]- 612.26435 228.9
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.