CID 11143041

Dinorursodeoxycholic acid

Structural Information

Molecular Formula
C22H36O4
SMILES
C[C@@H]([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)C(=O)O
InChI
InChI=1S/C22H36O4/c1-12(20(25)26)15-4-5-16-19-17(7-9-22(15,16)3)21(2)8-6-14(23)10-13(21)11-18(19)24/h12-19,23-24H,4-11H2,1-3H3,(H,25,26)/t12-,13-,14+,15+,16-,17-,18-,19-,21-,22+/m0/s1
InChIKey
WQUYUZJNAIWNRJ-ONVGLGCPSA-N
Compound name
(2S)-2-[(3R,5S,7S,8R,9S,10S,13S,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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

364.26135 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.26863 191.9
[M+Na]+ 387.25057 194.2
[M-H]- 363.25407 191.4
[M+NH4]+ 382.29517 210.9
[M+K]+ 403.22451 189.1
[M+H-H2O]+ 347.25861 187.5
[M+HCOO]- 409.25955 194.0
[M+CH3COO]- 423.27520 214.0
[M+Na-2H]- 385.23602 187.5
[M]+ 364.26080 182.8
[M]- 364.26190 182.8
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

No patent data available for this compound.