CID 5283837

3alpha,15beta-dihydroxy-5beta-cholan-24-oic acid

Structural Information

Molecular Formula
C24H40O4
SMILES
C[C@H](CCC(=O)O)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O
InChI
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)19-13-20(26)22-17-6-5-15-12-16(25)8-10-23(15,2)18(17)9-11-24(19,22)3/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18+,19-,20-,22-,23+,24-/m1/s1
InChIKey
DATMLNMUDBJNRY-QONWDKQJSA-N
Compound name
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,15R,17R)-3,15-dihydroxy-10,13-dimethyl-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
1
Annotation Hits

0
References

0
Patents

392.29266 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.29994 200.5
[M+Na]+ 415.28188 201.9
[M-H]- 391.28538 199.5
[M+NH4]+ 410.32648 218.3
[M+K]+ 431.25582 196.3
[M+H-H2O]+ 375.28992 195.8
[M+HCOO]- 437.29086 201.9
[M+CH3COO]- 451.30651 219.8
[M+Na-2H]- 413.26733 195.1
[M]+ 392.29211 192.0
[M]- 392.29321 192.0
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

No patent data available for this compound.