PubChemLite - 67952-92-5 (C40H74N2O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC/C=C/C1=NCCN1CCOC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C40H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-41-35-36-42(39)37-38-44-40(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,31,33H,3-17,19,21-30,32,34-38H2,1-2H3/b20-18-,33-31+

InChIKey

GYSYZDKUDANYER-PJGVMAOKSA-N

Compound name

2-[2-[(E)-heptadec-1-enyl]-4,5-dihydroimidazol-1-yl]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]+	615.58228	272.5
[M+Na]+	637.56422	272.1
[M-H]-	613.56772	243.5
[M+NH4]+	632.60882	261.9
[M+K]+	653.53816	257.5
[M+H-H2O]+	597.57226	259.8
[M+HCOO]-	659.57320	273.2
[M+CH3COO]-	673.58885	268.9
[M+Na-2H]-	635.54967	259.7
[M]+	614.57445	261.9
[M]-	614.57555	261.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.58228

272.5

[M+Na]+

637.56422

272.1

[M-H]-

613.56772

243.5

[M+NH4]+

632.60882

261.9

[M+K]+

653.53816

257.5

[M+H-H2O]+

597.57226

259.8

[M+HCOO]-

659.57320

273.2

[M+CH3COO]-

673.58885

268.9

[M+Na-2H]-

635.54967

259.7

[M]+

614.57445

261.9

[M]-

614.57555

261.9

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

67952-92-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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