PubChemLite - Pe-nme2(18:3(9z,12z,15z)/20:0) (C45H84NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H84NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h8,10,14,16,20,23,43H,5-7,9,11-13,15,17-19,21-22,24-42H2,1-4H3,(H,49,50)/b10-8-,16-14-,23-20-

InChIKey

XKEPDCXDIJVKJG-JTJFNRDYSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]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]+	798.60072	298.5
[M+Na]+	820.58266	301.8
[M+NH4]+	815.62726	305.0
[M+K]+	836.55660	302.9
[M-H]-	796.58616	289.2
[M+Na-2H]-	818.56811	297.1
[M]+	797.59289	297.9
[M]-	797.59399	297.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

798.60072

298.5

[M+Na]+

820.58266

301.8

[M+NH4]+

815.62726

305.0

[M+K]+

836.55660

302.9

[M-H]-

796.58616

289.2

[M+Na-2H]-

818.56811

297.1

[M]+

797.59289

297.9

[M]-

797.59399

297.9

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

Pe-nme2(18:3(9z,12z,15z)/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe