CID 5283983

3alpha,12alpha-dihydroxy-5beta-chol-9(11)-enic acid

Structural Information

Molecular Formula
C24H38O4
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C=C3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h13-19,21,25-26H,4-12H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,21+,23+,24-/m1/s1
InChIKey
XAGTZUQUSSNQAI-TYQXEKSRSA-N
Compound name
(4R)-4-[(3R,5R,8S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.277 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.28428 199.2
[M+Na]+ 413.26622 201.6
[M-H]- 389.26972 198.8
[M+NH4]+ 408.31082 217.2
[M+K]+ 429.24016 195.9
[M+H-H2O]+ 373.27426 194.4
[M+HCOO]- 435.27520 202.1
[M+CH3COO]- 449.29085 219.3
[M+Na-2H]- 411.25167 194.8
[M]+ 390.27645 192.2
[M]- 390.27755 192.2
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.