PubChemLite - 128554-80-3 (C18H28N8O5)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(C(=O)N1)N=CN2CCCCCCOC(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C18H28N8O5/c19-17(20)21-7-5-6-12(16(28)29)25-18(30)31-9-4-2-1-3-8-26-11-24-13-14(26)22-10-23-15(13)27/h10-12H,1-9H2,(H,25,30)(H,28,29)(H4,19,20,21)(H,22,23,27)/t12-/m0/s1

InChIKey

VNIODVOGDFDIJQ-LBPRGKRZSA-N

Compound name

(2S)-5-(diaminomethylideneamino)-2-[6-(6-oxo-1H-purin-9-yl)hexoxycarbonylamino]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]+	437.22554	196.5
[M+Na]+	459.20748	199.1
[M-H]-	435.21098	194.2
[M+NH4]+	454.25208	200.8
[M+K]+	475.18142	196.5
[M+H-H2O]+	419.21552	185.9
[M+HCOO]-	481.21646	214.3
[M+CH3COO]-	495.23211	235.7
[M+Na-2H]-	457.19293	197.5
[M]+	436.21771	198.2
[M]-	436.21881	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.22554

196.5

[M+Na]+

459.20748

199.1

[M-H]-

435.21098

194.2

[M+NH4]+

454.25208

200.8

[M+K]+

475.18142

196.5

[M+H-H2O]+

419.21552

185.9

[M+HCOO]-

481.21646

214.3

[M+CH3COO]-

495.23211

235.7

[M+Na-2H]-

457.19293

197.5

[M]+

436.21771

198.2

[M]-

436.21881

198.2

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

128554-80-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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