CID 5284225

3alpha,12alpha-dihydroxy-7-oxo-5beta-cholestan-26-oic acid

Structural Information

Molecular Formula
C27H44O5
SMILES
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C27H44O5/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/h15-21,23-24,28,30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,23+,24+,26+,27-/m1/s1
InChIKey
XVDAYPGPTSMERQ-FSQWPIBHSA-N
Compound name
(6R)-6-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.31888 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.32616 212.9
[M+Na]+ 471.30810 213.5
[M-H]- 447.31160 211.5
[M+NH4]+ 466.35270 228.3
[M+K]+ 487.28204 208.5
[M+H-H2O]+ 431.31614 208.8
[M+HCOO]- 493.31708 212.4
[M+CH3COO]- 507.33273 232.4
[M+Na-2H]- 469.29355 205.1
[M]+ 448.31833 206.0
[M]- 448.31943 206.0
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.