PubChemLite - P-cyano-n6-benzyladenosine (C18H18N6O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C#N

InChI

InChI=1S/C18H18N6O4/c19-5-10-1-3-11(4-2-10)6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,6-7H2,(H,20,21,22)/t12-,14-,15-,18-/m1/s1

InChIKey

IREPDRNDMVFTIH-SCFUHWHPSA-N

Compound name

4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzonitrile

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]+	383.14623	184.0
[M+Na]+	405.12817	193.7
[M-H]-	381.13167	184.9
[M+NH4]+	400.17277	189.7
[M+K]+	421.10211	187.3
[M+H-H2O]+	365.13621	167.2
[M+HCOO]-	427.13715	195.4
[M+CH3COO]-	441.15280	190.7
[M+Na-2H]-	403.11362	183.7
[M]+	382.13840	179.4
[M]-	382.13950	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.14623

184.0

[M+Na]+

405.12817

193.7

[M-H]-

381.13167

184.9

[M+NH4]+

400.17277

189.7

[M+K]+

421.10211

187.3

[M+H-H2O]+

365.13621

167.2

[M+HCOO]-

427.13715

195.4

[M+CH3COO]-

441.15280

190.7

[M+Na-2H]-

403.11362

183.7

[M]+

382.13840

179.4

[M]-

382.13950

179.4

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

P-cyano-n6-benzyladenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe