CID 68921349

Dihomocholic acid

Structural Information

Molecular Formula
C26H44O5
SMILES
C[C@H](CCCCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C26H44O5/c1-15(6-4-5-7-23(30)31)18-8-9-19-24-20(14-22(29)26(18,19)3)25(2)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,4-14H2,1-3H3,(H,30,31)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChIKey
MLGBVVWQFBWIGT-HZAMXZRMSA-N
Compound name
(6R)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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

0
References

3
Patents

436.31888 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.32616 210.9
[M+Na]+ 459.30810 211.6
[M-H]- 435.31160 208.4
[M+NH4]+ 454.35270 226.4
[M+K]+ 475.28204 206.0
[M+H-H2O]+ 419.31614 206.7
[M+HCOO]- 481.31708 210.1
[M+CH3COO]- 495.33273 227.2
[M+Na-2H]- 457.29355 204.3
[M]+ 436.31833 203.4
[M]- 436.31943 203.4
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

patents stripe