PubChemLite - Toxin c2 (C10H17N7O11S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H17N7O11S2/c11-6-14-5-3(2-27-8(18)16-29(21,22)23)13-7(12)17-1-4(28-30(24,25)26)10(19,20)9(5,17)15-6/h3-5,19-20H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)(H,24,25,26)/t3-,4-,5-,9-/m0/s1

InChIKey

OKSSKVHGKYJNLL-LJRZAWCWSA-N

Compound name

[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-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]+	476.05004	188.5
[M+Na]+	498.03198	193.5
[M+NH4]+	493.07658	190.7
[M+K]+	514.00592	191.4
[M-H]-	474.03548	183.2
[M+Na-2H]-	496.01743	198.0
[M]+	475.04221	188.3
[M]-	475.04331	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.05004

188.5

[M+Na]+

498.03198

193.5

[M+NH4]+

493.07658

190.7

[M+K]+

514.00592

191.4

[M-H]-

474.03548

183.2

[M+Na-2H]-

496.01743

198.0

[M]+

475.04221

188.3

[M]-

475.04331

188.3

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

Toxin c2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe