PubChemLite - Chembl1199188 (C18H18N6O5S)

Structural Information

Molecular Formula

SMILES

C1[C@@H](C=C[C@@H]1N2C=NC3=C(N=CN=C32)N)COS(=O)(=O)NC(=O)C4=CC=CC=C4O

InChI

InChI=1S/C18H18N6O5S/c19-16-15-17(21-9-20-16)24(10-22-15)12-6-5-11(7-12)8-29-30(27,28)23-18(26)13-3-1-2-4-14(13)25/h1-6,9-12,25H,7-8H2,(H,23,26)(H2,19,20,21)/t11-,12+/m1/s1

InChIKey

OGPMPBKHTVYOOM-NEPJUHHUSA-N

Compound name

[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methyl N-(2-hydroxybenzoyl)sulfamate

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]+	431.11321	194.6
[M+Na]+	453.09515	203.0
[M-H]-	429.09865	200.7
[M+NH4]+	448.13975	202.4
[M+K]+	469.06909	198.4
[M+H-H2O]+	413.10319	186.5
[M+HCOO]-	475.10413	209.2
[M+CH3COO]-	489.11978	203.3
[M+Na-2H]-	451.08060	196.9
[M]+	430.10538	198.8
[M]-	430.10648	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.11321

194.6

[M+Na]+

453.09515

203.0

[M-H]-

429.09865

200.7

[M+NH4]+

448.13975

202.4

[M+K]+

469.06909

198.4

[M+H-H2O]+

413.10319

186.5

[M+HCOO]-

475.10413

209.2

[M+CH3COO]-

489.11978

203.3

[M+Na-2H]-

451.08060

196.9

[M]+

430.10538

198.8

[M]-

430.10648

198.8

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

Chembl1199188

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe