PubChemLite - 124490-17-1 (C16H24N8O6)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(C(=O)N1)N=CN2CCOCCOC(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C16H24N8O6/c17-15(18)19-3-1-2-10(14(26)27)23-16(28)30-7-6-29-5-4-24-9-22-11-12(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

HGMABNWVWASQKX-JTQLQIEISA-N

Compound name

(2S)-5-(diaminomethylideneamino)-2-[2-[2-(6-oxo-1H-purin-9-yl)ethoxy]ethoxycarbonylamino]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]+	425.18918	189.3
[M+Na]+	447.17112	192.3
[M-H]-	423.17462	187.2
[M+NH4]+	442.21572	193.8
[M+K]+	463.14506	190.9
[M+H-H2O]+	407.17916	178.9
[M+HCOO]-	469.18010	207.8
[M+CH3COO]-	483.19575	232.4
[M+Na-2H]-	445.15657	191.5
[M]+	424.18135	191.6
[M]-	424.18245	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.18918

189.3

[M+Na]+

447.17112

192.3

[M-H]-

423.17462

187.2

[M+NH4]+

442.21572

193.8

[M+K]+

463.14506

190.9

[M+H-H2O]+

407.17916

178.9

[M+HCOO]-

469.18010

207.8

[M+CH3COO]-

483.19575

232.4

[M+Na-2H]-

445.15657

191.5

[M]+

424.18135

191.6

[M]-

424.18245

191.6

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

124490-17-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe