PubChemLite - Desoxypyridinolin (C18H29N4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H28N4O7/c19-12(16(24)25)3-1-2-6-22-8-10(4-5-13(20)17(26)27)11(15(23)9-22)7-14(21)18(28)29/h8-9,12-14H,1-7,19-21H2,(H3-,23,24,25,26,27,28,29)/p+1/t12-,13-,14-/m0/s1

InChIKey

ZAHDXEIQWWLQQL-IHRRRGAJSA-O

Compound name

(2S)-2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-5-hydroxypyridin-1-ium-1-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]+	414.21088	194.8
[M+Na]+	436.19282	194.6
[M-H]-	412.19632	190.0
[M+NH4]+	431.23742	198.5
[M+K]+	452.16676	187.9
[M+H-H2O]+	396.20086	189.1
[M+HCOO]-	458.20180	206.0
[M+CH3COO]-	472.21745	220.5
[M+Na-2H]-	434.17827	189.0
[M]+	413.20305	189.5
[M]-	413.20415	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.21088

194.8

[M+Na]+

436.19282

194.6

[M-H]-

412.19632

190.0

[M+NH4]+

431.23742

198.5

[M+K]+

452.16676

187.9

[M+H-H2O]+

396.20086

189.1

[M+HCOO]-

458.20180

206.0

[M+CH3COO]-

472.21745

220.5

[M+Na-2H]-

434.17827

189.0

[M]+

413.20305

189.5

[M]-

413.20415

189.5

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

Desoxypyridinolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe