PubChemLite - Schembl7074340 (C19H19N5O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CNC2=C3C(=CN(C3=NC=N2)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C#N

InChI

InChI=1S/C19H19N5O4/c20-6-12-8-24(19-16(27)15(26)13(9-25)28-19)18-14(12)17(22-10-23-18)21-7-11-4-2-1-3-5-11/h1-5,8,10,13,15-16,19,25-27H,7,9H2,(H,21,22,23)/t13-,15-,16-,19-/m1/s1

InChIKey

JFDLRQPFOKGQDM-NVQRDWNXSA-N

Compound name

4-(benzylamino)-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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]+	382.15098	186.3
[M+Na]+	404.13292	196.1
[M-H]-	380.13642	188.5
[M+NH4]+	399.17752	193.4
[M+K]+	420.10686	189.3
[M+H-H2O]+	364.14096	170.3
[M+HCOO]-	426.14190	198.8
[M+CH3COO]-	440.15755	193.4
[M+Na-2H]-	402.11837	185.7
[M]+	381.14315	181.7
[M]-	381.14425	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.15098

186.3

[M+Na]+

404.13292

196.1

[M-H]-

380.13642

188.5

[M+NH4]+

399.17752

193.4

[M+K]+

420.10686

189.3

[M+H-H2O]+

364.14096

170.3

[M+HCOO]-

426.14190

198.8

[M+CH3COO]-

440.15755

193.4

[M+Na-2H]-

402.11837

185.7

[M]+

381.14315

181.7

[M]-

381.14425

181.7

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

Schembl7074340

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe