PubChemLite - Pe-nme2(20:5(5z,8z,11z,14z,17z)/14:1(9z)) (C41H70NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H70NO8P/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3)4)50-41(44)34-32-30-28-26-23-16-14-12-10-8-6-2/h7,9,12-15,18-19,21-22,25,27,39H,5-6,8,10-11,16-17,20,23-24,26,28-38H2,1-4H3,(H,45,46)/b9-7-,14-12-,15-13-,19-18-,22-21-,27-25-

InChIKey

GKDGHPJXICKMLU-SDOBNHPQSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	736.49118	279.9
[M+Na]+	758.47312	287.2
[M-H]-	734.47662	276.9
[M+NH4]+	753.51772	290.9
[M+K]+	774.44706	287.6
[M+H-H2O]+	718.48116	272.2
[M+HCOO]-	780.48210	283.5
[M+CH3COO]-	794.49775	286.7
[M+Na-2H]-	756.45857	261.8
[M]+	735.48335	277.9
[M]-	735.48445	277.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

736.49118

279.9

[M+Na]+

758.47312

287.2

[M-H]-

734.47662

276.9

[M+NH4]+

753.51772

290.9

[M+K]+

774.44706

287.6

[M+H-H2O]+

718.48116

272.2

[M+HCOO]-

780.48210

283.5

[M+CH3COO]-

794.49775

286.7

[M+Na-2H]-

756.45857

261.8

[M]+

735.48335

277.9

[M]-

735.48445

277.9

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

Pe-nme2(20:5(5z,8z,11z,14z,17z)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe