PubChemLite - Norhyocholic acid (C23H38O5)

Structural Information

Molecular Formula

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@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

InChI

InChI=1S/C23H38O5/c1-12(10-18(25)26)14-4-5-15-19-16(7-9-22(14,15)2)23(3)8-6-13(24)11-17(23)20(27)21(19)28/h12-17,19-21,24,27-28H,4-11H2,1-3H3,(H,25,26)/t12-,13-,14-,15+,16+,17+,19+,20-,21+,22-,23-/m1/s1

InChIKey

MKGBMQFRNGPURO-BUVMNCMJSA-N

Compound name

(3R)-3-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-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

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]+	395.27918	198.3
[M+Na]+	417.26112	200.4
[M-H]-	393.26462	196.5
[M+NH4]+	412.30572	215.6
[M+K]+	433.23506	195.3
[M+H-H2O]+	377.26916	194.6
[M+HCOO]-	439.27010	198.6
[M+CH3COO]-	453.28575	218.5
[M+Na-2H]-	415.24657	193.1
[M]+	394.27135	189.9
[M]-	394.27245	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.27918

198.3

[M+Na]+

417.26112

200.4

[M-H]-

393.26462

196.5

[M+NH4]+

412.30572

215.6

[M+K]+

433.23506

195.3

[M+H-H2O]+

377.26916

194.6

[M+HCOO]-

439.27010

198.6

[M+CH3COO]-

453.28575

218.5

[M+Na-2H]-

415.24657

193.1

[M]+

394.27135

189.9

[M]-

394.27245

189.9

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

Norhyocholic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe