PubChemLite - Pe-nme(16:0/14:1(9z)) (C36H70NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C36H70NO8P/c1-4-6-8-10-12-14-16-17-19-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37-3)45-36(39)29-27-25-23-21-18-15-13-11-9-7-5-2/h11,13,34,37H,4-10,12,14-33H2,1-3H3,(H,40,41)/b13-11-

InChIKey

VNHNUOOMQGFSKP-QBFSEMIESA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate

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]+	676.49118	270.8
[M+Na]+	698.47312	274.3
[M-H]-	674.47662	263.5
[M+NH4]+	693.51772	276.3
[M+K]+	714.44706	274.6
[M+H-H2O]+	658.48116	261.5
[M+HCOO]-	720.48210	272.9
[M+CH3COO]-	734.49775	276.7
[M+Na-2H]-	696.45857	250.9
[M]+	675.48335	267.8
[M]-	675.48445	267.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.49118

270.8

[M+Na]+

698.47312

274.3

[M-H]-

674.47662

263.5

[M+NH4]+

693.51772

276.3

[M+K]+

714.44706

274.6

[M+H-H2O]+

658.48116

261.5

[M+HCOO]-

720.48210

272.9

[M+CH3COO]-

734.49775

276.7

[M+Na-2H]-

696.45857

250.9

[M]+

675.48335

267.8

[M]-

675.48445

267.8

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

Pe-nme(16:0/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe