PubChemLite - 2-aminobenzoyl-amp (C17H19N6O8P)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)N

InChI

InChI=1S/C17H19N6O8P/c18-9-4-2-1-3-8(9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5,18H2,(H,27,28)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1

InChIKey

XZXXWUQOHYJTTC-XNIJJKJLSA-N

Compound name

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-aminobenzoate

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]+	467.10748	198.0
[M+Na]+	489.08942	202.7
[M-H]-	465.09292	200.7
[M+NH4]+	484.13402	200.6
[M+K]+	505.06336	202.6
[M+H-H2O]+	449.09746	186.9
[M+HCOO]-	511.09840	215.9
[M+CH3COO]-	525.11405	231.7
[M+Na-2H]-	487.07487	196.1
[M]+	466.09965	199.2
[M]-	466.10075	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.10748

198.0

[M+Na]+

489.08942

202.7

[M-H]-

465.09292

200.7

[M+NH4]+

484.13402

200.6

[M+K]+

505.06336

202.6

[M+H-H2O]+

449.09746

186.9

[M+HCOO]-

511.09840

215.9

[M+CH3COO]-

525.11405

231.7

[M+Na-2H]-

487.07487

196.1

[M]+

466.09965

199.2

[M]-

466.10075

199.2

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

2-aminobenzoyl-amp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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