CID 118701751

Homodeoxycholic acid

Structural Information

Molecular Formula
C25H40O5
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C)C(=O)CCC(=O)O
InChI
InChI=1S/C25H40O5/c1-14(21(27)8-9-23(29)30)18-6-7-19-17-5-4-15-12-16(26)10-11-24(15,2)20(17)13-22(28)25(18,19)3/h14-20,22,26,28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16+,17-,18+,19-,20-,22-,24-,25+/m0/s1
InChIKey
NTGHGWPWDFOUIA-SVBWUSGOSA-N
Compound name
(5S)-5-[(3R,5R,8R,9S,10S,12S,13S,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

420.28757 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.29485 205.4
[M+Na]+ 443.27679 206.0
[M-H]- 419.28029 204.1
[M+NH4]+ 438.32139 221.7
[M+K]+ 459.25073 201.2
[M+H-H2O]+ 403.28483 201.0
[M+HCOO]- 465.28577 205.6
[M+CH3COO]- 479.30142 225.3
[M+Na-2H]- 441.26224 199.0
[M]+ 420.28702 197.4
[M]- 420.28812 197.4
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

patents stripe