CID 5284285

3-oxo-7alpha-hydroxy-5alpha-cholestan-26-oic acid

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4)C)O)C
InChI
InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-18,20-24,29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18-,20-,21+,22+,23-,24+,26+,27-/m1/s1
InChIKey
FCOCCOWPTKNMKW-PPIUQDRYSA-N
Compound name
(6R)-6-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.32397 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 211.2
[M+Na]+ 455.31319 211.5
[M-H]- 431.31669 210.8
[M+NH4]+ 450.35779 227.7
[M+K]+ 471.28713 206.2
[M+H-H2O]+ 415.32123 206.1
[M+HCOO]- 477.32217 212.1
[M+CH3COO]- 491.33782 230.8
[M+Na-2H]- 453.29864 203.6
[M]+ 432.32342 203.9
[M]- 432.32452 203.9
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.