CID 128751

3beta-sulfo-5-cholenate

Structural Information

Molecular Formula
C24H38O6S
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C
InChI
InChI=1S/C24H38O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21H,4,6-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1
InChIKey
YZVVZYNJACRDSJ-QIZZZRFXSA-N
Compound name
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

454.23892 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.24620 203.7
[M+Na]+ 477.22814 207.4
[M+NH4]+ 472.27274 212.0
[M+K]+ 493.20208 200.4
[M-H]- 453.23164 201.6
[M+Na-2H]- 475.21359 203.2
[M]+ 454.23837 203.9
[M]- 454.23947 203.9
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