PubChemLite - Chembl1198694 (C18H20N6O5S)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](C[C@@H]1COS(=O)(=O)NC(=O)C2=CC=CC=C2O)N3C=NC4=C(N=CN=C43)N

InChI

InChI=1S/C18H20N6O5S/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/h1-4,9-12,25H,5-8H2,(H,23,26)(H2,19,20,21)/t11-,12+/m1/s1

InChIKey

NOFLWHBOYKZDHC-NEPJUHHUSA-N

Compound name

[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]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]+	433.12886	194.9
[M+Na]+	455.11080	202.4
[M-H]-	431.11430	200.5
[M+NH4]+	450.15540	202.6
[M+K]+	471.08474	198.0
[M+H-H2O]+	415.11884	186.8
[M+HCOO]-	477.11978	208.1
[M+CH3COO]-	491.13543	224.1
[M+Na-2H]-	453.09625	196.4
[M]+	432.12103	197.8
[M]-	432.12213	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.12886

194.9

[M+Na]+

455.11080

202.4

[M-H]-

431.11430

200.5

[M+NH4]+

450.15540

202.6

[M+K]+

471.08474

198.0

[M+H-H2O]+

415.11884

186.8

[M+HCOO]-

477.11978

208.1

[M+CH3COO]-

491.13543

224.1

[M+Na-2H]-

453.09625

196.4

[M]+

432.12103

197.8

[M]-

432.12213

197.8

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

Chembl1198694

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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