PubChemLite - 12beta-deoxydecarbamoyloxygonyautoxin-3 (C10H17N7O7S)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]([C@@]23N1C(=N[C@H]([C@@H]2N=C(N3)N)COC(=O)N)N)O)OS(=O)(=O)O

InChI

InChI=1S/C10H17N7O7S/c11-7-15-5-3(2-23-9(13)19)14-8(12)17-1-4(24-25(20,21)22)6(18)10(5,17)16-7/h3-6,18H,1-2H2,(H2,12,14)(H2,13,19)(H3,11,15,16)(H,20,21,22)/t3-,4-,5-,6+,10-/m0/s1

InChIKey

BFDNPPUGEPOHCK-VHNKTSJHSA-N

Compound name

[(3aS,4R,9S,10S,10aS)-2,6-diamino-10-hydroxy-9-sulfooxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate

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]+	380.09828	174.3
[M+Na]+	402.08022	180.5
[M-H]-	378.08372	171.0
[M+NH4]+	397.12482	184.8
[M+K]+	418.05416	178.7
[M+H-H2O]+	362.08826	170.1
[M+HCOO]-	424.08920	181.4
[M+CH3COO]-	438.10485	214.3
[M+Na-2H]-	400.06567	176.7
[M]+	379.09045	173.3
[M]-	379.09155	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.09828

174.3

[M+Na]+

402.08022

180.5

[M-H]-

378.08372

171.0

[M+NH4]+

397.12482

184.8

[M+K]+

418.05416

178.7

[M+H-H2O]+

362.08826

170.1

[M+HCOO]-

424.08920

181.4

[M+CH3COO]-

438.10485

214.3

[M+Na-2H]-

400.06567

176.7

[M]+

379.09045

173.3

[M]-

379.09155

173.3

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

12beta-deoxydecarbamoyloxygonyautoxin-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe