PubChemLite - Pyridinoline (C18H29N4O8)

Structural Information

Molecular Formula

SMILES

C1=C(C(=C(C=[N+]1C[C@@H](CC[C@@H](C(=O)O)N)O)O)C[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C18H28N4O8/c19-12(16(25)26)3-1-9-6-22(7-10(23)2-4-13(20)17(27)28)8-15(24)11(9)5-14(21)18(29)30/h6,8,10,12-14,23H,1-5,7,19-21H2,(H3-,24,25,26,27,28,29,30)/p+1/t10-,12+,13+,14+/m1/s1

InChIKey

LCYXYLLJXMAEMT-SAXRGWBVSA-O

Compound name

(2S,5R)-2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-5-hydroxypyridin-1-ium-1-yl]-5-hydroxyhexanoic 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]+	430.20583	196.3
[M+Na]+	452.18777	195.1
[M-H]-	428.19127	190.2
[M+NH4]+	447.23237	186.8
[M+K]+	468.16171	189.5
[M+H-H2O]+	412.19581	190.6
[M+HCOO]-	474.19675	184.3
[M+CH3COO]-	488.21240	222.1
[M+Na-2H]-	450.17322	189.2
[M]+	429.19800	190.0
[M]-	429.19910	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.20583

196.3

[M+Na]+

452.18777

195.1

[M-H]-

428.19127

190.2

[M+NH4]+

447.23237

186.8

[M+K]+

468.16171

189.5

[M+H-H2O]+

412.19581

190.6

[M+HCOO]-

474.19675

184.3

[M+CH3COO]-

488.21240

222.1

[M+Na-2H]-

450.17322

189.2

[M]+

429.19800

190.0

[M]-

429.19910

190.0

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

Pyridinoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe