PubChemLite - Chembl1198616 (C18H20N6O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H20N6O7S/c19-16-13-17(21-7-20-16)24(8-22-13)11-5-9(14(26)15(11)27)6-31-32(29,30)23-18(28)10-3-1-2-4-12(10)25/h1-4,7-9,11,14-15,25-27H,5-6H2,(H,23,28)(H2,19,20,21)/t9-,11-,14-,15+/m1/s1

InChIKey

OPYYAVUFYAAQGN-VGKMCQHDSA-N

Compound name

[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]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]+	465.11870	199.7
[M+Na]+	487.10064	206.6
[M-H]-	463.10414	203.4
[M+NH4]+	482.14524	204.8
[M+K]+	503.07458	202.8
[M+H-H2O]+	447.10868	192.7
[M+HCOO]-	509.10962	210.1
[M+CH3COO]-	523.12527	228.0
[M+Na-2H]-	485.08609	200.4
[M]+	464.11087	202.7
[M]-	464.11197	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.11870

199.7

[M+Na]+

487.10064

206.6

[M-H]-

463.10414

203.4

[M+NH4]+

482.14524

204.8

[M+K]+

503.07458

202.8

[M+H-H2O]+

447.10868

192.7

[M+HCOO]-

509.10962

210.1

[M+CH3COO]-

523.12527

228.0

[M+Na-2H]-

485.08609

200.4

[M]+

464.11087

202.7

[M]-

464.11197

202.7

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

Chembl1198616

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe