PubChemLite - O-nitro-n6-benzyladenosine (C17H18N6O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)[N+](=O)[O-]

InChI

InChI=1S/C17H18N6O6/c24-6-11-13(25)14(26)17(29-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-3-1-2-4-10(9)23(27)28/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1

InChIKey

VQGSMNYIKPJMGJ-LSCFUAHRSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-nitrophenyl)methylamino]purin-9-yl]oxolane-3,4-diol

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]+	403.13606	185.0
[M+Na]+	425.11800	190.7
[M-H]-	401.12150	189.6
[M+NH4]+	420.16260	190.2
[M+K]+	441.09194	182.8
[M+H-H2O]+	385.12604	179.8
[M+HCOO]-	447.12698	201.2
[M+CH3COO]-	461.14263	211.8
[M+Na-2H]-	423.10345	190.0
[M]+	402.12823	184.2
[M]-	402.12933	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.13606

185.0

[M+Na]+

425.11800

190.7

[M-H]-

401.12150

189.6

[M+NH4]+

420.16260

190.2

[M+K]+

441.09194

182.8

[M+H-H2O]+

385.12604

179.8

[M+HCOO]-

447.12698

201.2

[M+CH3COO]-

461.14263

211.8

[M+Na-2H]-

423.10345

190.0

[M]+

402.12823

184.2

[M]-

402.12933

184.2

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

O-nitro-n6-benzyladenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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