PubChemLite - Pe-nme(18:4(6z,9z,12z,15z)/16:1(9z)) (C40H70NO8P)

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)OCCNC

InChI

InChI=1S/C40H70NO8P/c1-4-6-8-10-12-14-16-18-19-21-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41-3)49-40(43)33-31-29-27-25-23-20-17-15-13-11-9-7-5-2/h6,8,12,14-15,17-19,22,24,38,41H,4-5,7,9-11,13,16,20-21,23,25-37H2,1-3H3,(H,44,45)/b8-6-,14-12-,17-15-,19-18-,24-22-

InChIKey

ROVZDPVMPOKSRZ-YIAQAATISA-N

Compound name

[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]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]+	724.49118	276.2
[M+Na]+	746.47312	281.5
[M-H]-	722.47662	270.7
[M+NH4]+	741.51772	282.9
[M+K]+	762.44706	281.5
[M+H-H2O]+	706.48116	266.7
[M+HCOO]-	768.48210	280.1
[M+CH3COO]-	782.49775	282.6
[M+Na-2H]-	744.45857	256.7
[M]+	723.48335	272.7
[M]-	723.48445	272.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

724.49118

276.2

[M+Na]+

746.47312

281.5

[M-H]-

722.47662

270.7

[M+NH4]+

741.51772

282.9

[M+K]+

762.44706

281.5

[M+H-H2O]+

706.48116

266.7

[M+HCOO]-

768.48210

280.1

[M+CH3COO]-

782.49775

282.6

[M+Na-2H]-

744.45857

256.7

[M]+

723.48335

272.7

[M]-

723.48445

272.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe