PubChemLite - Anhydrotetrodotoxin (C11H15N3O7)

Structural Information

Molecular Formula

SMILES

C([C@]1([C@@H]2[C@H]([C@@]34[C@H]5[C@@](O2)(OC1C3C(O5)N=C(N4)N)O)O)O)O

InChI

InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/t2?,3-,4?,5+,6?,7+,9+,10-,11+/m1/s1

InChIKey

STNXQECXKDMLJK-NLWUVLGBSA-N

Compound name

(2S,3S,4S,5R,11S,12S)-7-amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-ene-2,4,12-triol

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]+	302.09828	158.3
[M+Na]+	324.08022	164.1
[M-H]-	300.08372	151.0
[M+NH4]+	319.12482	176.6
[M+K]+	340.05416	163.9
[M+H-H2O]+	284.08826	151.3
[M+HCOO]-	346.08920	154.0
[M+CH3COO]-	360.10485	165.1
[M+Na-2H]-	322.06567	169.8
[M]+	301.09045	161.3
[M]-	301.09155	161.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

302.09828

158.3

[M+Na]+

324.08022

164.1

[M-H]-

300.08372

151.0

[M+NH4]+

319.12482

176.6

[M+K]+

340.05416

163.9

[M+H-H2O]+

284.08826

151.3

[M+HCOO]-

346.08920

154.0

[M+CH3COO]-

360.10485

165.1

[M+Na-2H]-

322.06567

169.8

[M]+

301.09045

161.3

[M]-

301.09155

161.3

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

Anhydrotetrodotoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe