PubChemLite - 3528-66-3 (C42H78N4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC=CCCCCCCCC1=NCCN1CCN2CCN=C2CCCCCCCC=CCCCCCCCC

InChI

InChI=1S/C42H78N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-43-35-37-45(41)39-40-46-38-36-44-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3

InChIKey

ZPJHPPHUXAFAJL-UHFFFAOYSA-N

Compound name

2-heptadec-8-enyl-1-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethyl]-4,5-dihydroimidazole

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]+	639.62988	275.4
[M+Na]+	661.61182	269.8
[M-H]-	637.61532	270.9
[M+NH4]+	656.65642	274.7
[M+K]+	677.58576	259.1
[M+H-H2O]+	621.61986	260.4
[M+HCOO]-	683.62080	284.0
[M+CH3COO]-	697.63645	273.1
[M+Na-2H]-	659.59727	260.6
[M]+	638.62205	284.0
[M]-	638.62315	284.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.62988

275.4

[M+Na]+

661.61182

269.8

[M-H]-

637.61532

270.9

[M+NH4]+

656.65642

274.7

[M+K]+

677.58576

259.1

[M+H-H2O]+

621.61986

260.4

[M+HCOO]-

683.62080

284.0

[M+CH3COO]-

697.63645

273.1

[M+Na-2H]-

659.59727

260.6

[M]+

638.62205

284.0

[M]-

638.62315

284.0

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

3528-66-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe