PubChemLite - 82799-40-4 (C40H76N2O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)NCCNCCOC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C40H76N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)42-36-35-41-37-38-45-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-38H2,1-2H3,(H,42,43)/b19-17-,20-18-

InChIKey

ILHHSNJWQFFKQW-CLFAGFIQSA-N

Compound name

2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl (Z)-octadec-9-enoate

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]+	633.59288	280.2
[M+Na]+	655.57482	288.6
[M-H]-	631.57832	268.1
[M+NH4]+	650.61942	279.8
[M+K]+	671.54876	288.4
[M+H-H2O]+	615.58286	277.9
[M+HCOO]-	677.58380	281.8
[M+CH3COO]-	691.59945	278.1
[M+Na-2H]-	653.56027	262.1
[M]+	632.58505	275.0
[M]-	632.58615	275.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.59288

280.2

[M+Na]+

655.57482

288.6

[M-H]-

631.57832

268.1

[M+NH4]+

650.61942

279.8

[M+K]+

671.54876

288.4

[M+H-H2O]+

615.58286

277.9

[M+HCOO]-

677.58380

281.8

[M+CH3COO]-

691.59945

278.1

[M+Na-2H]-

653.56027

262.1

[M]+

632.58505

275.0

[M]-

632.58615

275.0

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

82799-40-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe