PubChemLite - 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]+	663.61604	277.1
[M+Na]+	685.59798	249.4
[M+NH4]+	680.64258	248.5
[M+K]+	701.57192	245.7
[M-H]-	661.60148	232.3
[M+Na-2H]-	683.58343	263.5
[M]+	662.60821	276.0
[M]-	662.60931	276.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.61604

277.1

[M+Na]+

685.59798

249.4

[M+NH4]+

680.64258

248.5

[M+K]+

701.57192

245.7

[M-H]-

661.60148

232.3

[M+Na-2H]-

683.58343

263.5

[M]+

662.60821

276.0

[M]-

662.60931

276.0

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

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