PubChemLite - 16445-01-5 (C40H77N3O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC=CCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCC=CCCCCCCCC

InChI

InChI=1S/C40H77N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)42-37-35-41-36-38-43-40(45)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,42,44)(H,43,45)

InChIKey

GPLIMPUKYAQOSM-UHFFFAOYSA-N

Compound name

N-[2-[2-(octadec-9-enoylamino)ethylamino]ethyl]octadec-9-enamide

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]+	632.60884	286.6
[M+Na]+	654.59078	296.3
[M-H]-	630.59428	276.0
[M+NH4]+	649.63538	284.4
[M+K]+	670.56472	295.3
[M+H-H2O]+	614.59882	282.9
[M+HCOO]-	676.59976	285.9
[M+CH3COO]-	690.61541	281.4
[M+Na-2H]-	652.57623	268.1
[M]+	631.60101	278.7
[M]-	631.60211	278.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.60884

286.6

[M+Na]+

654.59078

296.3

[M-H]-

630.59428

276.0

[M+NH4]+

649.63538

284.4

[M+K]+

670.56472

295.3

[M+H-H2O]+

614.59882

282.9

[M+HCOO]-

676.59976

285.9

[M+CH3COO]-

690.61541

281.4

[M+Na-2H]-

652.57623

268.1

[M]+

631.60101

278.7

[M]-

631.60211

278.7

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

16445-01-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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