CID 31401

Ursodeoxycholic acid

Structural Information

Molecular Formula
C24H40O4
SMILES
C[C@H](CCC(=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/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/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
RUDATBOHQWOJDD-UZVSRGJWSA-N
Compound name
(4R)-4-[(3R,5S,7S,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]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

8616
References

55425
Patents

392.29266 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.29994 200.5
[M+Na]+ 415.28188 201.9
[M-H]- 391.28538 199.5
[M+NH4]+ 410.32648 218.3
[M+K]+ 431.25582 196.3
[M+H-H2O]+ 375.28992 195.8
[M+HCOO]- 437.29086 201.9
[M+CH3COO]- 451.30651 219.8
[M+Na-2H]- 413.26733 195.1
[M]+ 392.29211 192.0
[M]- 392.29321 192.0
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