PubChemLite - Pe-nme2(16:0/14:0) (C37H74NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C37H74NO8P/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38(3)4)46-37(40)30-28-26-24-22-19-16-14-12-10-8-6-2/h35H,5-34H2,1-4H3,(H,41,42)

InChIKey

FIXQUXPOFXQLNB-UHFFFAOYSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] 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]+	692.52248	277.6
[M+Na]+	714.50442	282.0
[M-H]-	690.50792	271.2
[M+NH4]+	709.54902	286.7
[M+K]+	730.47836	283.6
[M+H-H2O]+	674.51246	270.0
[M+HCOO]-	736.51340	277.8
[M+CH3COO]-	750.52905	283.5
[M+Na-2H]-	712.48987	258.2
[M]+	691.51465	276.5
[M]-	691.51575	276.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

692.52248

277.6

[M+Na]+

714.50442

282.0

[M-H]-

690.50792

271.2

[M+NH4]+

709.54902

286.7

[M+K]+

730.47836

283.6

[M+H-H2O]+

674.51246

270.0

[M+HCOO]-

736.51340

277.8

[M+CH3COO]-

750.52905

283.5

[M+Na-2H]-

712.48987

258.2

[M]+

691.51465

276.5

[M]-

691.51575

276.5

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

Pe-nme2(16:0/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe