PubChemLite - Chembl1198693 (C17H18N6O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H18N6O7S/c18-14-13-15(20-7-19-14)23(8-21-13)17-12(25)5-9(30-17)6-29-31(27,28)22-16(26)10-3-1-2-4-11(10)24/h1-4,7-9,12,17,24-25H,5-6H2,(H,22,26)(H2,18,19,20)/t9-,12+,17+/m0/s1

InChIKey

YBZCASUHULQPTN-DKRRZFASSA-N

Compound name

[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-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]+	451.10304	196.1
[M+Na]+	473.08498	203.6
[M-H]-	449.08848	201.6
[M+NH4]+	468.12958	201.0
[M+K]+	489.05892	201.1
[M+H-H2O]+	433.09302	188.9
[M+HCOO]-	495.09396	207.6
[M+CH3COO]-	509.10961	226.0
[M+Na-2H]-	471.07043	198.1
[M]+	450.09521	200.5
[M]-	450.09631	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.10304

196.1

[M+Na]+

473.08498

203.6

[M-H]-

449.08848

201.6

[M+NH4]+

468.12958

201.0

[M+K]+

489.05892

201.1

[M+H-H2O]+

433.09302

188.9

[M+HCOO]-

495.09396

207.6

[M+CH3COO]-

509.10961

226.0

[M+Na-2H]-

471.07043

198.1

[M]+

450.09521

200.5

[M]-

450.09631

200.5

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

Chembl1198693

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe