CID 101012650

Dihomolithocholic acid

Structural Information

Molecular Formula
C26H44O3
SMILES
C[C@H](CCCCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI
InChI=1S/C26H44O3/c1-17(6-4-5-7-24(28)29)21-10-11-22-20-9-8-18-16-19(27)12-14-25(18,2)23(20)13-15-26(21,22)3/h17-23,27H,4-16H2,1-3H3,(H,28,29)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
InChIKey
FFEXYSPMUAOYQN-GBURMNQMSA-N
Compound name
(6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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

5
Patents

404.32904 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.33632 207.0
[M+Na]+ 427.31826 207.1
[M-H]- 403.32176 206.6
[M+NH4]+ 422.36286 224.7
[M+K]+ 443.29220 201.0
[M+H-H2O]+ 387.32630 201.0
[M+HCOO]- 449.32724 209.0
[M+CH3COO]- 463.34289 224.1
[M+Na-2H]- 425.30371 200.9
[M]+ 404.32849 198.7
[M]- 404.32959 198.7
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