CID 21252318

Schembl1655224

Structural Information

Molecular Formula
C24H40O7S
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](CC4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)O)C
InChI
InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15?,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
InChIKey
WHMOBEGYTDWMIG-ROKSHQGPSA-N
Compound name
(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-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]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

67
Patents

472.24948 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.256756 208.3
[M+Na]+ 495.238698 208.8
[M-H]- 471.242204 206.2
[M+NH4]+ 490.283303 222.8
[M+K]+ 511.212638 205.8
[M+H-H2O]+ 455.246740 205.9
[M+HCOO]- 517.247681 204.2
[M+CH3COO]- 531.263331 229.4
[M+Na-2H]- 493.224146 207.1
[M]+ 472.24893142 206.2
[M]- 472.25002858 206.2
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.