CID 164672

Isodeoxycholic acid

Structural Information

Molecular Formula
C24H40O4
SMILES
C[C@H](CCC(=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(CCCC4)C)O)O)C
InChI
InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKey
ZHCAAZIHTDCFJX-QLEQUTGBSA-N
Compound name
(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-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]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

72
Patents

392.29266 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.29994 198.6
[M+Na]+ 415.28188 203.4
[M+NH4]+ 410.32648 208.4
[M+K]+ 431.25582 196.5
[M-H]- 391.28538 198.3
[M+Na-2H]- 413.26733 196.4
[M]+ 392.29211 199.0
[M]- 392.29321 199.0
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