PubChemLite - 11-deoxytetrodotoxin (C11H17N3O7)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@H]2[C@@H]3[C@@H](N=C(N[C@]34[C@@H]([C@](O2)(O[C@H]1C4O)O)O)N)O)O

InChI

InChI=1S/C11H17N3O7/c1-9(18)4-2-6(16)13-8(12)14-10(2)3(15)5(9)21-11(19,20-4)7(10)17/h2-7,15-19H,1H3,(H3,12,13,14)/t2-,3?,4-,5+,6+,7+,9+,10-,11+/m1/s1

InChIKey

XXUFXWUHBMGUMY-FDOMXQSUSA-N

Compound name

(1R,5S,6R,7R,9S,11S,13S,14S)-3-amino-14-methyl-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]+	304.11394	170.1
[M+Na]+	326.09588	176.1
[M-H]-	302.09938	160.2
[M+NH4]+	321.14048	187.0
[M+K]+	342.06982	175.6
[M+H-H2O]+	286.10392	163.6
[M+HCOO]-	348.10486	164.8
[M+CH3COO]-	362.12051	175.7
[M+Na-2H]-	324.08133	181.4
[M]+	303.10611	171.1
[M]-	303.10721	171.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

304.11394

170.1

[M+Na]+

326.09588

176.1

[M-H]-

302.09938

160.2

[M+NH4]+

321.14048

187.0

[M+K]+

342.06982

175.6

[M+H-H2O]+

286.10392

163.6

[M+HCOO]-

348.10486

164.8

[M+CH3COO]-

362.12051

175.7

[M+Na-2H]-

324.08133

181.4

[M]+

303.10611

171.1

[M]-

303.10721

171.1

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

11-deoxytetrodotoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe