PubChemLite - 1-hexadecanoyl-2-(13z-docosenoyl)-sn-glycero-3-phosphoethanolamine (C43H84NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,41H,3-16,19-40,44H2,1-2H3,(H,47,48)/b18-17-/t41-/m1/s1

InChIKey

XMJSNHMFTISTET-AFASEBMKSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-docos-13-enoate

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	288.3
[M+Na]+	796.58266	290.5
[M-H]-	772.58616	278.0
[M+NH4]+	791.62726	292.7
[M+K]+	812.55660	293.4
[M+H-H2O]+	756.59070	277.9
[M+HCOO]-	818.59164	287.0
[M+CH3COO]-	832.60729	294.9
[M+Na-2H]-	794.56811	265.8
[M]+	773.59289	285.0
[M]-	773.59399	285.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

774.60072

288.3

[M+Na]+

796.58266

290.5

[M-H]-

772.58616

278.0

[M+NH4]+

791.62726

292.7

[M+K]+

812.55660

293.4

[M+H-H2O]+

756.59070

277.9

[M+HCOO]-

818.59164

287.0

[M+CH3COO]-

832.60729

294.9

[M+Na-2H]-

794.56811

265.8

[M]+

773.59289

285.0

[M]-

773.59399

285.0

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

1-hexadecanoyl-2-(13z-docosenoyl)-sn-glycero-3-phosphoethanolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe