PubChemLite - Pe-nme(14:1(9z)/14:0) (C34H66NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C34H66NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35-3)43-34(37)27-25-23-21-19-17-15-13-11-9-7-5-2/h10,12,32,35H,4-9,11,13-31H2,1-3H3,(H,38,39)/b12-10-

InChIKey

PRFIAFRPKRNHHN-BENRWUELSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate

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]+	648.45988	264.1
[M+Na]+	670.44182	268.0
[M-H]-	646.44532	257.6
[M+NH4]+	665.48642	269.6
[M+K]+	686.41576	267.4
[M+H-H2O]+	630.44986	255.0
[M+HCOO]-	692.45080	267.0
[M+CH3COO]-	706.46645	271.3
[M+Na-2H]-	668.42727	245.0
[M]+	647.45205	261.0
[M]-	647.45315	261.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.45988

264.1

[M+Na]+

670.44182

268.0

[M-H]-

646.44532

257.6

[M+NH4]+

665.48642

269.6

[M+K]+

686.41576

267.4

[M+H-H2O]+

630.44986

255.0

[M+HCOO]-

692.45080

267.0

[M+CH3COO]-

706.46645

271.3

[M+Na-2H]-

668.42727

245.0

[M]+

647.45205

261.0

[M]-

647.45315

261.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe