PubChemLite - Neosaxitoxin (C10H17N7O5)

Structural Information

Molecular Formula

SMILES

C1CN2C(=N)N([C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)COC(=O)N)O

InChI

InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1

InChIKey

PPEKGEBBBBNZKS-HGRQIUPRSA-N

Compound name

[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-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	163.8
[M+Na]+	338.11834	170.6
[M-H]-	314.12184	159.9
[M+NH4]+	333.16294	178.2
[M+K]+	354.09228	167.7
[M+H-H2O]+	298.12638	158.6
[M+HCOO]-	360.12732	174.7
[M+CH3COO]-	374.14297	204.4
[M+Na-2H]-	336.10379	165.9
[M]+	315.12857	157.1
[M]-	315.12967	157.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.13640

163.8

[M+Na]+

338.11834

170.6

[M-H]-

314.12184

159.9

[M+NH4]+

333.16294

178.2

[M+K]+

354.09228

167.7

[M+H-H2O]+

298.12638

158.6

[M+HCOO]-

360.12732

174.7

[M+CH3COO]-

374.14297

204.4

[M+Na-2H]-

336.10379

165.9

[M]+

315.12857

157.1

[M]-

315.12967

157.1

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

Neosaxitoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe