PubChemLite - Pentosidine (C17H26N6O4)

Structural Information

Molecular Formula

SMILES

C1=CN(C2=NC(=NC2=C1)NCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N

InChI

InChI=1S/C17H26N6O4/c18-11(15(24)25)5-1-2-9-23-10-4-7-13-14(23)22-17(21-13)20-8-3-6-12(19)16(26)27/h4,7,10-12H,1-3,5-6,8-9,18-19H2,(H,20,21)(H,24,25)(H,26,27)/t11-,12-/m0/s1

InChIKey

AYEKKSTZQYEZPU-RYUDHWBXSA-N

Compound name

(2S)-2-amino-6-[2-[[(4S)-4-amino-4-carboxybutyl]amino]imidazo[4,5-b]pyridin-4-yl]hexanoic 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]+	379.20882	187.6
[M+Na]+	401.19076	190.8
[M+NH4]+	396.23536	188.8
[M+K]+	417.16470	192.0
[M-H]-	377.19426	184.5
[M+Na-2H]-	399.17621	185.9
[M]+	378.20099	186.0
[M]-	378.20209	186.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.20882

187.6

[M+Na]+

401.19076

190.8

[M+NH4]+

396.23536

188.8

[M+K]+

417.16470

192.0

[M-H]-

377.19426

184.5

[M+Na-2H]-

399.17621

185.9

[M]+

378.20099

186.0

[M]-

378.20209

186.0

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

Pentosidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe