PubChemLite - Dinorursodeoxycholic acid (C22H36O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Dinorursodeoxycholic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe