PubChemLite - N2-(4-(hypoxathin-9-yl)butyloxycarbonyl)-l-arginine (C16H24N8O5)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(C(=O)N1)N=CN2CCCCOC(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C16H24N8O5/c17-15(18)19-5-3-4-10(14(26)27)23-16(28)29-7-2-1-6-24-9-22-11-12(24)20-8-21-13(11)25/h8-10H,1-7H2,(H,23,28)(H,26,27)(H4,17,18,19)(H,20,21,25)/t10-/m0/s1

InChIKey

ZBXWRNKKYURBSC-JTQLQIEISA-N

Compound name

(2S)-5-(diaminomethylideneamino)-2-[4-(6-oxo-1H-purin-9-yl)butoxycarbonylamino]pentanoic 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]+	409.19423	188.5
[M+Na]+	431.17617	191.9
[M-H]-	407.17967	186.5
[M+NH4]+	426.22077	193.8
[M+K]+	447.15011	189.7
[M+H-H2O]+	391.18421	178.2
[M+HCOO]-	453.18515	206.9
[M+CH3COO]-	467.20080	230.0
[M+Na-2H]-	429.16162	190.3
[M]+	408.18640	189.5
[M]-	408.18750	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.19423

188.5

[M+Na]+

431.17617

191.9

[M-H]-

407.17967

186.5

[M+NH4]+

426.22077

193.8

[M+K]+

447.15011

189.7

[M+H-H2O]+

391.18421

178.2

[M+HCOO]-

453.18515

206.9

[M+CH3COO]-

467.20080

230.0

[M+Na-2H]-

429.16162

190.3

[M]+

408.18640

189.5

[M]-

408.18750

189.5

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

N2-(4-(hypoxathin-9-yl)butyloxycarbonyl)-l-arginine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe