PubChemLite - Toxin b1 (C10H17N7O7S)

Structural Information

Molecular Formula

SMILES

C1CN2C(=NC(C3C2(C1(O)O)NC(=N3)N)COC(=O)NS(=O)(=O)O)N

InChI

InChI=1S/C10H17N7O7S/c11-6-14-5-4(3-24-8(18)16-25(21,22)23)13-7(12)17-2-1-9(19,20)10(5,17)15-6/h4-5,19-20H,1-3H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)

InChIKey

JKKCSFJSULZNDN-UHFFFAOYSA-N

Compound name

(2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl)methoxycarbonylsulfamic acid

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	172.1
[M+Na]+	402.08022	178.3
[M-H]-	378.08372	167.8
[M+NH4]+	397.12482	184.1
[M+K]+	418.05416	176.5
[M+H-H2O]+	362.08826	169.0
[M+HCOO]-	424.08920	178.5
[M+CH3COO]-	438.10485	210.4
[M+Na-2H]-	400.06567	177.9
[M]+	379.09045	170.7
[M]-	379.09155	170.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.09828

172.1

[M+Na]+

402.08022

178.3

[M-H]-

378.08372

167.8

[M+NH4]+

397.12482

184.1

[M+K]+

418.05416

176.5

[M+H-H2O]+

362.08826

169.0

[M+HCOO]-

424.08920

178.5

[M+CH3COO]-

438.10485

210.4

[M+Na-2H]-

400.06567

177.9

[M]+

379.09045

170.7

[M]-

379.09155

170.7

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

Toxin b1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe