PubChemLite - Mls000562879 (C20H19N5O4)

Structural Information

Molecular Formula

SMILES

C#CCO[C@@H]1C[C@@H](O[C@@H]1CO)N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C20H19N5O4/c1-2-8-28-14-9-16(29-15(14)10-26)25-12-23-17-18(21-11-22-19(17)25)24-20(27)13-6-4-3-5-7-13/h1,3-7,11-12,14-16,26H,8-10H2,(H,21,22,24,27)/t14-,15-,16-/m1/s1

InChIKey

IZMNNUPSRDMEKL-BZUAXINKSA-N

Compound name

N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide

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]+	394.15098	187.3
[M+Na]+	416.13292	196.1
[M-H]-	392.13642	188.4
[M+NH4]+	411.17752	192.8
[M+K]+	432.10686	189.3
[M+H-H2O]+	376.14096	169.7
[M+HCOO]-	438.14190	197.8
[M+CH3COO]-	452.15755	193.6
[M+Na-2H]-	414.11837	185.9
[M]+	393.14315	183.3
[M]-	393.14425	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.15098

187.3

[M+Na]+

416.13292

196.1

[M-H]-

392.13642

188.4

[M+NH4]+

411.17752

192.8

[M+K]+

432.10686

189.3

[M+H-H2O]+

376.14096

169.7

[M+HCOO]-

438.14190

197.8

[M+CH3COO]-

452.15755

193.6

[M+Na-2H]-

414.11837

185.9

[M]+

393.14315

183.3

[M]-

393.14425

183.3

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

Mls000562879

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe