CID 192254

24-norursodeoxycholic acid

Structural Information

Molecular Formula
C23H38O4
SMILES
C[C@H](CC(=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/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19+,21+,22+,23-/m1/s1
InChIKey
QYYDXDSPYPOWRO-JHMCBHKWSA-N
Compound name
(3R)-3-[(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]butanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

39
References

1026
Patents

378.277 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.28428 196.2
[M+Na]+ 401.26622 198.0
[M-H]- 377.26972 195.5
[M+NH4]+ 396.31082 214.6
[M+K]+ 417.24016 192.7
[M+H-H2O]+ 361.27426 191.7
[M+HCOO]- 423.27520 198.0
[M+CH3COO]- 437.29085 216.9
[M+Na-2H]- 399.25167 191.3
[M]+ 378.27645 187.4
[M]- 378.27755 187.4
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