PubChemLite - Glycochenodeoxycholic acid (C26H43NO5)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)NCC(=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/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1

InChIKey

GHCZAUBVMUEKKP-GYPHWSFCSA-N

Compound name

2-[[(4R)-4-[(3R,5S,7R,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]pentanoyl]amino]acetic 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]+	450.32140	210.7
[M+Na]+	472.30334	210.1
[M-H]-	448.30684	209.0
[M+NH4]+	467.34794	225.5
[M+K]+	488.27728	205.6
[M+H-H2O]+	432.31138	206.2
[M+HCOO]-	494.31232	211.7
[M+CH3COO]-	508.32797	233.0
[M+Na-2H]-	470.28879	204.9
[M]+	449.31357	202.5
[M]-	449.31467	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.32140

210.7

[M+Na]+

472.30334

210.1

[M-H]-

448.30684

209.0

[M+NH4]+

467.34794

225.5

[M+K]+

488.27728

205.6

[M+H-H2O]+

432.31138

206.2

[M+HCOO]-

494.31232

211.7

[M+CH3COO]-

508.32797

233.0

[M+Na-2H]-

470.28879

204.9

[M]+

449.31357

202.5

[M]-

449.31467

202.5

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

Glycochenodeoxycholic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe