PubChemLite - Pe-nme2(15:0/14:1(9z)) (C36H70NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C36H70NO8P/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3)4)45-36(39)29-27-25-23-21-18-16-14-12-10-8-6-2/h12,14,34H,5-11,13,15-33H2,1-4H3,(H,40,41)/b14-12-

InChIKey

RMBBLVVTXKYGMH-OWBHPGMISA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] pentadecanoate

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	272.3
[M+Na]+	698.47312	277.4
[M-H]-	674.47662	267.0
[M+NH4]+	693.51772	281.7
[M+K]+	714.44706	278.1
[M+H-H2O]+	658.48116	264.8
[M+HCOO]-	720.48210	273.6
[M+CH3COO]-	734.49775	279.5
[M+Na-2H]-	696.45857	253.7
[M]+	675.48335	270.9
[M]-	675.48445	270.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.49118

272.3

[M+Na]+

698.47312

277.4

[M-H]-

674.47662

267.0

[M+NH4]+

693.51772

281.7

[M+K]+

714.44706

278.1

[M+H-H2O]+

658.48116

264.8

[M+HCOO]-

720.48210

273.6

[M+CH3COO]-

734.49775

279.5

[M+Na-2H]-

696.45857

253.7

[M]+

675.48335

270.9

[M]-

675.48445

270.9

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

Pe-nme2(15:0/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe