CID 24779660

7alpha,12alpha-dihydroxy-3-oxocholest-4-en-26-oic acid

Structural Information

Molecular Formula
C27H42O5
SMILES
C[C@H](CCCC(C)C(=O)O)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C
InChI
InChI=1S/C27H42O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h12,15-16,19-24,29-30H,5-11,13-14H2,1-4H3,(H,31,32)/t15-,16?,19-,20?,21?,22-,23+,24?,26+,27-/m1/s1
InChIKey
PEIQVFBLXUEBGA-HMRLIYTKSA-N
Compound name
(6R)-6-[(7R,10R,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.30322 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.31050 211.9
[M+Na]+ 469.29244 213.4
[M-H]- 445.29594 211.0
[M+NH4]+ 464.33704 227.5
[M+K]+ 485.26638 208.3
[M+H-H2O]+ 429.30048 207.5
[M+HCOO]- 491.30142 212.9
[M+CH3COO]- 505.31707 232.0
[M+Na-2H]- 467.27789 205.0
[M]+ 446.30267 206.4
[M]- 446.30377 206.4
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.