11beta-hydroxy-n21-sulfocarbamoylsaxitoxin (C10H17N7O8S)

Structural Information

Molecular Formula

SMILES

C1C(C(C23N1C(=NC(C2N=C(N3)N)COC(=O)NS(=O)(=O)O)N)(O)O)O

InChI

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

InChIKey

OWPNZRSEHXXIHR-UHFFFAOYSA-N

Compound name

(2,6-diamino-9,10,10-trihydroxy-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]+	396.093216	174.7
[M+Na]+	418.075158	180.6
[M-H]-	394.078664	169.3
[M+NH4]+	413.119763	185.3
[M+K]+	434.049098	179.0
[M+H-H2O]+	378.083200	172.2
[M+HCOO]-	440.084141	179.6
[M+CH3COO]-	454.099791	213.0
[M+Na-2H]-	416.060606	180.2
[M]+	395.08539142	173.3
[M]-	395.08648858	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.093216

174.7

[M+Na]+

418.075158

180.6

[M-H]-

394.078664

169.3

[M+NH4]+

413.119763

185.3

[M+K]+

434.049098

179.0

[M+H-H2O]+

378.083200

172.2

[M+HCOO]-

440.084141

179.6

[M+CH3COO]-

454.099791

213.0

[M+Na-2H]-

416.060606

180.2

[M]+

395.08539142

173.3

[M]-

395.08648858

173.3

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

11beta-hydroxy-n21-sulfocarbamoylsaxitoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe