PubChemLite - 66522-52-9 (C10H13ClN6O6S)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)N)O)O)Cl)N

InChI

InChI=1S/C10H13ClN6O6S/c11-10-15-7(12)4-8(16-10)17(2-14-4)9-6(19)5(18)3(23-9)1-22-24(13,20)21/h2-3,5-6,9,18-19H,1H2,(H2,12,15,16)(H2,13,20,21)/t3-,5-,6-,9-/m1/s1

InChIKey

JHUGCRSKMUFKHR-UUOKFMHZSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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]+	381.03786	179.7
[M+Na]+	403.01980	190.7
[M-H]-	379.02330	182.1
[M+NH4]+	398.06440	189.1
[M+K]+	418.99374	187.4
[M+H-H2O]+	363.02784	174.3
[M+HCOO]-	425.02878	187.3
[M+CH3COO]-	439.04443	211.7
[M+Na-2H]-	401.00525	180.4
[M]+	380.03003	185.2
[M]-	380.03113	185.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.03786

179.7

[M+Na]+

403.01980

190.7

[M-H]-

379.02330

182.1

[M+NH4]+

398.06440

189.1

[M+K]+

418.99374

187.4

[M+H-H2O]+

363.02784

174.3

[M+HCOO]-

425.02878

187.3

[M+CH3COO]-

439.04443

211.7

[M+Na-2H]-

401.00525

180.4

[M]+

380.03003

185.2

[M]-

380.03113

185.2

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

66522-52-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe