CID 5284103

3alpha,12alpha,15beta-trihydroxy-5beta-chol-8(14)-en-24-oic acid

Structural Information

Molecular Formula
C24H38O5
SMILES
C[C@H](CCC(=O)O)[C@H]1C[C@H](C2=C3CC[C@@H]4C[C@@H](CC[C@@]4([C@H]3C[C@@H]([C@]12C)O)C)O)O
InChI
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-15,17-20,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,17-,18+,19-,20+,23+,24+/m1/s1
InChIKey
RRRJFLXVNRAKLH-ZWUUCCFBSA-N
Compound name
(4R)-4-[(3R,5R,9R,10S,12S,13R,15R,17R)-3,12,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.2719 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.27918 201.3
[M+Na]+ 429.26112 204.0
[M-H]- 405.26462 199.8
[M+NH4]+ 424.30572 218.2
[M+K]+ 445.23506 198.6
[M+H-H2O]+ 389.26916 197.3
[M+HCOO]- 451.27010 202.8
[M+CH3COO]- 465.28575 220.9
[M+Na-2H]- 427.24657 196.6
[M]+ 406.27135 194.6
[M]- 406.27245 194.6
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.