11,11-dihydroxysaxitoxin (C10H17N7O6)

Structural Information

Molecular Formula

SMILES

C1C(C([C@@]23N1C(=N[C@H]([C@@H]2N=C(N3)N)COC(=O)N)N)(O)O)(O)O

InChI

InChI=1S/C10H17N7O6/c11-5-15-4-3(1-23-7(13)18)14-6(12)17-2-8(19,20)10(21,22)9(4,17)16-5/h3-4,19-22H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t3-,4-,9-/m0/s1

InChIKey

AYQBNFCPVJEXBA-GWWBTZNMSA-N

Compound name

[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[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]+	332.131296	164.3
[M+Na]+	354.113238	172.2
[M-H]-	330.116744	159.5
[M+NH4]+	349.157843	179.2
[M+K]+	370.087178	169.9
[M+H-H2O]+	314.121280	160.4
[M+HCOO]-	376.122221	174.6
[M+CH3COO]-	390.137871	205.1
[M+Na-2H]-	352.098686	168.1
[M]+	331.12347142	159.3
[M]-	331.12456858	159.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

332.131296

164.3

[M+Na]+

354.113238

172.2

[M-H]-

330.116744

159.5

[M+NH4]+

349.157843

179.2

[M+K]+

370.087178

169.9

[M+H-H2O]+

314.121280

160.4

[M+HCOO]-

376.122221

174.6

[M+CH3COO]-

390.137871

205.1

[M+Na-2H]-

352.098686

168.1

[M]+

331.12347142

159.3

[M]-

331.12456858

159.3

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

11,11-dihydroxysaxitoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe