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]+ 447.310496 211.9
[M+Na]+ 469.292438 213.4
[M-H]- 445.295944 211.0
[M+NH4]+ 464.337043 227.5
[M+K]+ 485.266378 208.3
[M+H-H2O]+ 429.300480 207.5
[M+HCOO]- 491.301421 212.9
[M+CH3COO]- 505.317071 232.0
[M+Na-2H]- 467.277886 205.0
[M]+ 446.30267142 206.4
[M]- 446.30376858 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.