PubChemLite - Pe-nme2(18:4(6z,9z,12z,15z)/16:1(9z)) (C41H72NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C41H72NO8P/c1-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3)4)50-41(44)34-32-30-28-26-24-21-18-16-14-12-10-8-6-2/h7,9,13,15-16,18-20,23,25,39H,5-6,8,10-12,14,17,21-22,24,26-38H2,1-4H3,(H,45,46)/b9-7-,15-13-,18-16-,20-19-,25-23-

InChIKey

XZPKWJWOHGISHX-RQMKMHPZSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

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]+	738.50688	281.4
[M+Na]+	760.48882	288.2
[M-H]-	736.49232	277.6
[M+NH4]+	755.53342	292.2
[M+K]+	776.46276	289.0
[M+H-H2O]+	720.49686	273.7
[M+HCOO]-	782.49780	284.3
[M+CH3COO]-	796.51345	287.9
[M+Na-2H]-	758.47427	262.9
[M]+	737.49905	279.7
[M]-	737.50015	279.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

738.50688

281.4

[M+Na]+

760.48882

288.2

[M-H]-

736.49232

277.6

[M+NH4]+

755.53342

292.2

[M+K]+

776.46276

289.0

[M+H-H2O]+

720.49686

273.7

[M+HCOO]-

782.49780

284.3

[M+CH3COO]-

796.51345

287.9

[M+Na-2H]-

758.47427

262.9

[M]+

737.49905

279.7

[M]-

737.50015

279.7

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

Pe-nme2(18:4(6z,9z,12z,15z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe