PubChemLite - Acidissiminin (C43H65NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(CC=C(C)C)/C(=C/COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)/C

InChI

InChI=1S/C43H65NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-42(45)48-41(31-26-36(2)3)37(4)33-35-47-40-29-27-38(28-30-40)32-34-44-43(46)39-23-20-19-21-24-39/h19-21,23-24,26-30,33,41H,5-18,22,25,31-32,34-35H2,1-4H3,(H,44,46)/b37-33+

InChIKey

AKRJIIVORCSJLA-LAWMERGMSA-N

Compound name

[(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-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]+	660.49861	281.4
[M+Na]+	682.48055	274.6
[M-H]-	658.48405	282.2
[M+NH4]+	677.52515	252.5
[M+K]+	698.45449	267.4
[M+H-H2O]+	642.48859	268.4
[M+HCOO]-	704.48953	252.9
[M+CH3COO]-	718.50518	278.4
[M+Na-2H]-	680.46600	268.1
[M]+	659.49078	289.2
[M]-	659.49188	289.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.49861

281.4

[M+Na]+

682.48055

274.6

[M-H]-

658.48405

282.2

[M+NH4]+

677.52515

252.5

[M+K]+

698.45449

267.4

[M+H-H2O]+

642.48859

268.4

[M+HCOO]-

704.48953

252.9

[M+CH3COO]-

718.50518

278.4

[M+Na-2H]-

680.46600

268.1

[M]+

659.49078

289.2

[M]-

659.49188

289.2

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

Acidissiminin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe