PubChemLite - Pe-nme2(16:1(9z)/20:0) (C43H84NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C43H84NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3)4)39-49-42(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2/h16,18,41H,5-15,17,19-40H2,1-4H3,(H,47,48)/b18-16-

InChIKey

LUCMHXITSSFFMN-VLGSPTGOSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] icosanoate

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]+	774.60072	295.2
[M+Na]+	796.58266	299.1
[M-H]-	772.58616	287.2
[M+NH4]+	791.62726	304.5
[M+K]+	812.55660	302.7
[M+H-H2O]+	756.59070	287.0
[M+HCOO]-	818.59164	293.8
[M+CH3COO]-	832.60729	298.1
[M+Na-2H]-	794.56811	273.8
[M]+	773.59289	294.4
[M]-	773.59399	294.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

774.60072

295.2

[M+Na]+

796.58266

299.1

[M-H]-

772.58616

287.2

[M+NH4]+

791.62726

304.5

[M+K]+

812.55660

302.7

[M+H-H2O]+

756.59070

287.0

[M+HCOO]-

818.59164

293.8

[M+CH3COO]-

832.60729

298.1

[M+Na-2H]-

794.56811

273.8

[M]+

773.59289

294.4

[M]-

773.59399

294.4

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

Pe-nme2(16:1(9z)/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe