PubChemLite - Gonyautoxin 2 (C10H17N7O8S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)/t3-,4+,5-,9-/m0/s1

InChIKey

ARSXTTJGWGCRRR-XXKOCQOQSA-N

Compound name

[(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[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]+	396.09322	174.2
[M+Na]+	418.07516	180.5
[M-H]-	394.07866	169.6
[M+NH4]+	413.11976	185.2
[M+K]+	434.04910	179.3
[M+H-H2O]+	378.08320	171.5
[M+HCOO]-	440.08414	180.0
[M+CH3COO]-	454.09979	214.9
[M+Na-2H]-	416.06061	179.2
[M]+	395.08539	173.7
[M]-	395.08649	173.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.09322

174.2

[M+Na]+

418.07516

180.5

[M-H]-

394.07866

169.6

[M+NH4]+

413.11976

185.2

[M+K]+

434.04910

179.3

[M+H-H2O]+

378.08320

171.5

[M+HCOO]-

440.08414

180.0

[M+CH3COO]-

454.09979

214.9

[M+Na-2H]-

416.06061

179.2

[M]+

395.08539

173.7

[M]-

395.08649

173.7

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

Gonyautoxin 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe