CID 101026763

Dihomochenodeoxycholic acid

Structural Information

Molecular Formula
C26H44O4
SMILES
C[C@H](CCCCC(=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(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C26H44O4/c1-16(6-4-5-7-23(29)30)19-8-9-20-24-21(11-13-26(19,20)3)25(2)12-10-18(27)14-17(25)15-22(24)28/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKey
ISELACRIJKHUTE-BJLOMENOSA-N
Compound name
(6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

420.32397 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.33125 209.0
[M+Na]+ 443.31319 209.4
[M-H]- 419.31669 207.5
[M+NH4]+ 438.35779 225.6
[M+K]+ 459.28713 203.5
[M+H-H2O]+ 403.32123 203.9
[M+HCOO]- 465.32217 209.6
[M+CH3COO]- 479.33782 225.5
[M+Na-2H]- 441.29864 202.6
[M]+ 420.32342 201.1
[M]- 420.32452 201.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.