Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate (C15H19N3O9)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@]1([C@H]2[C@H](C34[C@H]5[C@](O2)(OC1C3C(O5)N=C(N4)N)O)O)OC(=O)C

InChI

InChI=1S/C15H19N3O9/c1-4(19)23-3-13(25-5(2)20)8-6-10-17-12(16)18-14(6)7(21)9(13)27-15(22,26-8)11(14)24-10/h6-11,21-22H,3H2,1-2H3,(H3,16,17,18)/t6?,7-,8?,9-,10?,11+,13+,14?,15-/m1/s1

InChIKey

WNFMBRACPHYMJX-JAIQPURXSA-N

Compound name

[(2S,3R,4S,11S,12R)-2-acetyloxy-7-amino-4,12-dihydroxy-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-en-2-yl]methyl acetate

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]+	386.119396	175.9
[M+Na]+	408.101338	179.4
[M-H]-	384.104844	169.9
[M+NH4]+	403.145943	191.4
[M+K]+	424.075278	181.9
[M+H-H2O]+	368.109380	168.7
[M+HCOO]-	430.110321	171.3
[M+CH3COO]-	444.125971	181.6
[M+Na-2H]-	406.086786	185.3
[M]+	385.11157142	183.0
[M]-	385.11266858	183.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.119396

175.9

[M+Na]+

408.101338

179.4

[M-H]-

384.104844

169.9

[M+NH4]+

403.145943

191.4

[M+K]+

424.075278

181.9

[M+H-H2O]+

368.109380

168.7

[M+HCOO]-

430.110321

171.3

[M+CH3COO]-

444.125971

181.6

[M+Na-2H]-

406.086786

185.3

[M]+

385.11157142

183.0

[M]-

385.11266858

183.0

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

Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe