PubChemLite - Chebi:184812 (C38H66NO8P)

Structural Information

Molecular Formula

SMILES

CCCC/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/C38H66NO8P/c1-4-6-8-10-12-14-16-17-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-20-15-13-11-9-7-5-2/h6,8,11-14,17-18,21-22,36,39H,4-5,7,9-10,15-16,19-20,23-35H2,1-3H3,(H,42,43)/b8-6-,13-11-,14-12-,18-17-,22-21-

InChIKey

ZDQDKSUHVALMDF-GSDLJAGWSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-tetradec-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]+	696.45988	269.7
[M+Na]+	718.44182	275.4
[M-H]-	694.44532	265.0
[M+NH4]+	713.48642	276.5
[M+K]+	734.41576	274.6
[M+H-H2O]+	678.44986	260.5
[M+HCOO]-	740.45080	274.4
[M+CH3COO]-	754.46645	277.1
[M+Na-2H]-	716.42727	251.0
[M]+	695.45205	266.1
[M]-	695.45315	266.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

696.45988

269.7

[M+Na]+

718.44182

275.4

[M-H]-

694.44532

265.0

[M+NH4]+

713.48642

276.5

[M+K]+

734.41576

274.6

[M+H-H2O]+

678.44986

260.5

[M+HCOO]-

740.45080

274.4

[M+CH3COO]-

754.46645

277.1

[M+Na-2H]-

716.42727

251.0

[M]+

695.45205

266.1

[M]-

695.45315

266.1

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

Chebi:184812

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe