PubChemLite - 11beta-hydroxysaxitoxin (C10H17N7O5)

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)O

InChI

InChI=1S/C10H17N7O5/c11-6-15-5-3(2-22-8(13)19)14-7(12)17-1-4(18)10(20,21)9(5,17)16-6/h3-5,18,20-21H,1-2H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/t3-,4-,5-,9-/m0/s1

InChIKey

IQOJXRIZTPZJOY-LJRZAWCWSA-N

Compound name

[(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-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]+	316.13640	163.2
[M+Na]+	338.11834	170.7
[M-H]-	314.12184	159.4
[M+NH4]+	333.16294	177.6
[M+K]+	354.09228	168.0
[M+H-H2O]+	298.12638	158.0
[M+HCOO]-	360.12732	174.9
[M+CH3COO]-	374.14297	204.3
[M+Na-2H]-	336.10379	165.3
[M]+	315.12857	157.7
[M]-	315.12967	157.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.13640

163.2

[M+Na]+

338.11834

170.7

[M-H]-

314.12184

159.4

[M+NH4]+

333.16294

177.6

[M+K]+

354.09228

168.0

[M+H-H2O]+

298.12638

158.0

[M+HCOO]-

360.12732

174.9

[M+CH3COO]-

374.14297

204.3

[M+Na-2H]-

336.10379

165.3

[M]+

315.12857

157.7

[M]-

315.12967

157.7

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

11beta-hydroxysaxitoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe