PubChemLite - Acidissiminin epoxide (C43H65NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(CC1C(O1)(C)C)/C(=C/COC2=CC=C(C=C2)CCNC(=O)C3=CC=CC=C3)/C

InChI

InChI=1S/C43H65NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-41(45)48-39(34-40-43(3,4)49-40)35(2)31-33-47-38-28-26-36(27-29-38)30-32-44-42(46)37-23-20-19-21-24-37/h19-21,23-24,26-29,31,39-40H,5-18,22,25,30,32-34H2,1-4H3,(H,44,46)/b35-31+

InChIKey

HFHPIKRMXPBEKX-JSLDZMDGSA-N

Compound name

[(E)-5-[4-(2-benzamidoethyl)phenoxy]-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-yl] octadecanoate

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]+	676.49355	270.0
[M+Na]+	698.47549	267.0
[M-H]-	674.47899	276.0
[M+NH4]+	693.52009	265.0
[M+K]+	714.44943	262.3
[M+H-H2O]+	658.48353	259.0
[M+HCOO]-	720.48447	282.6
[M+CH3COO]-	734.50012	279.2
[M+Na-2H]-	696.46094	261.3
[M]+	675.48572	283.2
[M]-	675.48682	283.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.49355

270.0

[M+Na]+

698.47549

267.0

[M-H]-

674.47899

276.0

[M+NH4]+

693.52009

265.0

[M+K]+

714.44943

262.3

[M+H-H2O]+

658.48353

259.0

[M+HCOO]-

720.48447

282.6

[M+CH3COO]-

734.50012

279.2

[M+Na-2H]-

696.46094

261.3

[M]+

675.48572

283.2

[M]-

675.48682

283.2

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

Acidissiminin epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe