Tetrodotoxin, o(sup 4)-methyl- (C12H19N3O8)

Structural Information

Molecular Formula

SMILES

CO[C@@H]1[C@H]2C3C(C4C(C2(C(C(O3)(O4)O)(CO)O)NC(=N1)N)O)O

InChI

InChI=1S/C12H19N3O8/c1-21-8-3-5-4(17)6-7(18)11(3,15-9(13)14-8)10(19,2-16)12(20,22-5)23-6/h3-8,16-20H,2H2,1H3,(H3,13,14,15)/t3-,4?,5?,6?,7?,8-,10?,11?,12?/m1/s1

InChIKey

SVOKHTHBCRETOQ-CNKCMGRGSA-N

Compound name

(5R,6R)-3-amino-13-(hydroxymethyl)-5-methoxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-9,12,13,14-tetrol

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]+	334.124496	175.5
[M+Na]+	356.106438	180.6
[M-H]-	332.109944	165.3
[M+NH4]+	351.151043	191.0
[M+K]+	372.080378	180.9
[M+H-H2O]+	316.114480	168.8
[M+HCOO]-	378.115421	169.9
[M+CH3COO]-	392.131071	180.5
[M+Na-2H]-	354.091886	186.9
[M]+	333.11667142	178.2
[M]-	333.11776858	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

334.124496

175.5

[M+Na]+

356.106438

180.6

[M-H]-

332.109944

165.3

[M+NH4]+

351.151043

191.0

[M+K]+

372.080378

180.9

[M+H-H2O]+

316.114480

168.8

[M+HCOO]-

378.115421

169.9

[M+CH3COO]-

392.131071

180.5

[M+Na-2H]-

354.091886

186.9

[M]+

333.11667142

178.2

[M]-

333.11776858

178.2

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

Tetrodotoxin, o(sup 4)-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe