Dotap (C42H80NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C42H80NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40H,6-19,24-39H2,1-5H3/q+1/b22-20-,23-21-

InChIKey

KWVJHCQQUFDPLU-YEUCEMRASA-N

Compound name

2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium

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]+	663.616036	279.8
[M+Na]+	685.597978	286.2
[M-H]-	661.601484	270.1
[M+NH4]+	680.642583	285.7
[M+K]+	701.571918	288.2
[M+H-H2O]+	645.606020	274.0
[M+HCOO]-	707.606961	286.1
[M+CH3COO]-	721.622611	276.4
[M+Na-2H]-	683.583426	262.8
[M]+	662.60821142	278.6
[M]-	662.60930858	278.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.616036

279.8

[M+Na]+

685.597978

286.2

[M-H]-

661.601484

270.1

[M+NH4]+

680.642583

285.7

[M+K]+

701.571918

288.2

[M+H-H2O]+

645.606020

274.0

[M+HCOO]-

707.606961

286.1

[M+CH3COO]-

721.622611

276.4

[M+Na-2H]-

683.583426

262.8

[M]+

662.60821142

278.6

[M]-

662.60930858

278.6

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

Dotap

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe