PubChemLite - Erucifoline n-oxide (C18H23NO7)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C[C@@]2([C@@](O2)(C(=O)OCC3=CC[N+]4([C@H]3[C@@H](CC4)OC1=O)[O-])C)CO

InChI

InChI=1S/C18H23NO7/c1-3-11-8-18(10-20)17(2,26-18)16(22)24-9-12-4-6-19(23)7-5-13(14(12)19)25-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18+,19?/m1/s1

InChIKey

IJAULDQGSBFPPG-HHXOVEJCSA-N

Compound name

(5R,7S,9Z,12R,18R)-9-ethylidene-7-(hydroxymethyl)-5-methyl-15-oxido-3,6,11-trioxa-15-azoniatetracyclo[10.5.1.05,7.015,18]octadec-1(17)-ene-4,10-dione

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]+	366.15474	180.6
[M+Na]+	388.13668	191.4
[M+NH4]+	383.18128	190.5
[M+K]+	404.11062	189.1
[M-H]-	364.14018	191.2
[M+Na-2H]-	386.12213	183.2
[M]+	365.14691	186.3
[M]-	365.14801	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.15474

180.6

[M+Na]+

388.13668

191.4

[M+NH4]+

383.18128

190.5

[M+K]+

404.11062

189.1

[M-H]-

364.14018

191.2

[M+Na-2H]-

386.12213

183.2

[M]+

365.14691

186.3

[M]-

365.14801

186.3

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

Erucifoline n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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