CID 5200193

3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate(1-)

Structural Information

Molecular Formula
C24H42O7S
SMILES
C[C@H](CCCOS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1
InChIKey
BKZKSSHAWFCVDU-JLIFGLSWSA-N
Compound name
[(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

9
Patents

474.26514 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.27242 206.5
[M+Na]+ 497.25436 208.7
[M+NH4]+ 492.29896 213.8
[M+K]+ 513.22830 202.9
[M-H]- 473.25786 203.3
[M+Na-2H]- 495.23981 203.9
[M]+ 474.26459 206.1
[M]- 474.26569 206.1
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

patents stripe