PubChemLite - Nucleocidin (C10H13FN6O6S)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@](O3)(COS(=O)(=O)N)F)O)O)N

InChI

InChI=1S/C10H13FN6O6S/c11-10(1-22-24(13,20)21)6(19)5(18)9(23-10)17-3-16-4-7(12)14-2-15-8(4)17/h2-3,5-6,9,18-19H,1H2,(H2,12,14,15)(H2,13,20,21)/t5-,6+,9-,10-/m1/s1

InChIKey

LTBCQBSAWAZBDF-MLTZYSBQSA-N

Compound name

[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-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]+	365.06740	171.8
[M+Na]+	387.04934	182.7
[M-H]-	363.05284	172.6
[M+NH4]+	382.09394	182.7
[M+K]+	403.02328	180.3
[M+H-H2O]+	347.05738	165.8
[M+HCOO]-	409.05832	183.2
[M+CH3COO]-	423.07397	208.8
[M+Na-2H]-	385.03479	175.3
[M]+	364.05957	174.9
[M]-	364.06067	174.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.06740

171.8

[M+Na]+

387.04934

182.7

[M-H]-

363.05284

172.6

[M+NH4]+

382.09394

182.7

[M+K]+

403.02328

180.3

[M+H-H2O]+

347.05738

165.8

[M+HCOO]-

409.05832

183.2

[M+CH3COO]-

423.07397

208.8

[M+Na-2H]-

385.03479

175.3

[M]+

364.05957

174.9

[M]-

364.06067

174.9

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

Nucleocidin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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