PubChemLite - Schembl9671821 (C18H23N5O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)CON2CNC3=C(C2=N)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C18H23N5O5/c1-10-3-2-4-11(5-10)7-27-23-9-21-17-13(16(23)19)20-8-22(17)18-15(26)14(25)12(6-24)28-18/h2-5,8,12,14-15,18-19,21,24-26H,6-7,9H2,1H3/t12-,14-,15-,18-/m1/s1

InChIKey

SSMQOUNFGOCBDH-SCFUHWHPSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(3-methylphenyl)methoxy]-2,3-dihydropurin-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]+	390.17720	191.6
[M+Na]+	412.15914	197.7
[M-H]-	388.16264	193.7
[M+NH4]+	407.20374	197.9
[M+K]+	428.13308	192.8
[M+H-H2O]+	372.16718	182.9
[M+HCOO]-	434.16812	201.2
[M+CH3COO]-	448.18377	198.4
[M+Na-2H]-	410.14459	188.1
[M]+	389.16937	188.5
[M]-	389.17047	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.17720

191.6

[M+Na]+

412.15914

197.7

[M-H]-

388.16264

193.7

[M+NH4]+

407.20374

197.9

[M+K]+

428.13308

192.8

[M+H-H2O]+

372.16718

182.9

[M+HCOO]-

434.16812

201.2

[M+CH3COO]-

448.18377

198.4

[M+Na-2H]-

410.14459

188.1

[M]+

389.16937

188.5

[M]-

389.17047

188.5

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

Schembl9671821

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe