PubChemLite - Glycolithocholic acid (C26H43NO4)

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]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C

InChI

InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1

InChIKey

XBSQTYHEGZTYJE-OETIFKLTSA-N

Compound name

2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]+	434.32648	209.0
[M+Na]+	456.30842	208.1
[M-H]-	432.31192	208.3
[M+NH4]+	451.35302	224.9
[M+K]+	472.28236	203.2
[M+H-H2O]+	416.31646	203.6
[M+HCOO]-	478.31740	211.4
[M+CH3COO]-	492.33305	231.3
[M+Na-2H]-	454.29387	203.4
[M]+	433.31865	200.4
[M]-	433.31975	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.32648

209.0

[M+Na]+

456.30842

208.1

[M-H]-

432.31192

208.3

[M+NH4]+

451.35302

224.9

[M+K]+

472.28236

203.2

[M+H-H2O]+

416.31646

203.6

[M+HCOO]-

478.31740

211.4

[M+CH3COO]-

492.33305

231.3

[M+Na-2H]-

454.29387

203.4

[M]+

433.31865

200.4

[M]-

433.31975

200.4

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

Glycolithocholic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe