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

No literature data available for this compound.

Patent stripe

patents stripe