PubChemLite - Pe-nme(14:0/18:3(6z,9z,12z)) (C38H70NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C38H70NO8P/c1-4-6-8-10-12-14-16-17-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39-3)34-44-37(40)30-28-26-24-22-20-15-13-11-9-7-5-2/h12,14,17-18,21,23,36,39H,4-11,13,15-16,19-20,22,24-35H2,1-3H3,(H,42,43)/b14-12-,18-17-,23-21-

InChIKey

LAXCPJJHIRVEQW-ZNFYMMFCSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

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]+	700.49118	273.4
[M+Na]+	722.47312	277.8
[M-H]-	698.47662	267.0
[M+NH4]+	717.51772	279.5
[M+K]+	738.44706	277.9
[M+H-H2O]+	682.48116	264.0
[M+HCOO]-	744.48210	276.4
[M+CH3COO]-	758.49775	279.6
[M+Na-2H]-	720.45857	253.7
[M]+	699.48335	270.1
[M]-	699.48445	270.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.49118

273.4

[M+Na]+

722.47312

277.8

[M-H]-

698.47662

267.0

[M+NH4]+

717.51772

279.5

[M+K]+

738.44706

277.9

[M+H-H2O]+

682.48116

264.0

[M+HCOO]-

744.48210

276.4

[M+CH3COO]-

758.49775

279.6

[M+Na-2H]-

720.45857

253.7

[M]+

699.48335

270.1

[M]-

699.48445

270.1

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

Pe-nme(14:0/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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