Erucifoline (C18H23NO6)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CC2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO

InChI

InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18?/m1/s1

InChIKey

NOQVBHHOUTTZGE-AJDQYRSESA-N

Compound name

(5R,9Z,12R,18R)-9-ethylidene-7-(hydroxymethyl)-5-methyl-3,6,11-trioxa-15-azatetracyclo[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]+	350.159806	172.7
[M+Na]+	372.141748	182.4
[M-H]-	348.145254	176.2
[M+NH4]+	367.186353	183.5
[M+K]+	388.115688	183.0
[M+H-H2O]+	332.149790	174.1
[M+HCOO]-	394.150731	180.8
[M+CH3COO]-	408.166381	182.4
[M+Na-2H]-	370.127196	175.2
[M]+	349.15198142	176.8
[M]-	349.15307858	176.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.159806

172.7

[M+Na]+

372.141748

182.4

[M-H]-

348.145254

176.2

[M+NH4]+

367.186353

183.5

[M+K]+

388.115688

183.0

[M+H-H2O]+

332.149790

174.1

[M+HCOO]-

394.150731

180.8

[M+CH3COO]-

408.166381

182.4

[M+Na-2H]-

370.127196

175.2

[M]+

349.15198142

176.8

[M]-

349.15307858

176.8

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

Erucifoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe