PubChemLite - Tetrodotoxin (C11H17N3O8)

Structural Information

Molecular Formula

SMILES

C([C@@]1([C@H]2[C@@H]3[C@H](N=C(N[C@@]34[C@@H]([C@@H]1O[C@]([C@H]4O)(O2)O)O)N)O)O)O

InChI

InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1

InChIKey

CFMYXEVWODSLAX-QOZOJKKESA-N

Compound name

(1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol

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]+	320.10884	166.0
[M+Na]+	342.09078	170.9
[M+NH4]+	337.13538	174.6
[M+K]+	358.06472	165.7
[M-H]-	318.09428	161.3
[M+Na-2H]-	340.07623	159.2
[M]+	319.10101	165.2
[M]-	319.10211	165.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.10884

166.0

[M+Na]+

342.09078

170.9

[M+NH4]+

337.13538

174.6

[M+K]+

358.06472

165.7

[M-H]-

318.09428

161.3

[M+Na-2H]-

340.07623

159.2

[M]+

319.10101

165.2

[M]-

319.10211

165.2

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

Tetrodotoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe