PubChemLite - Pe-nme(16:0/15:0) (C37H74NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C37H74NO8P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38-3)46-37(40)30-28-26-24-22-19-17-15-13-11-9-7-5-2/h35,38H,4-34H2,1-3H3,(H,41,42)

InChIKey

QLOCQDSREYUJMU-UHFFFAOYSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-pentadecanoyloxypropyl] 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	276.3
[M+Na]+	714.50442	279.0
[M-H]-	690.50792	267.8
[M+NH4]+	709.54902	281.4
[M+K]+	730.47836	280.2
[M+H-H2O]+	674.51246	266.8
[M+HCOO]-	736.51340	277.1
[M+CH3COO]-	750.52905	280.7
[M+Na-2H]-	712.48987	255.4
[M]+	691.51465	273.5
[M]-	691.51575	273.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

692.52248

276.3

[M+Na]+

714.50442

279.0

[M-H]-

690.50792

267.8

[M+NH4]+

709.54902

281.4

[M+K]+

730.47836

280.2

[M+H-H2O]+

674.51246

266.8

[M+HCOO]-

736.51340

277.1

[M+CH3COO]-

750.52905

280.7

[M+Na-2H]-

712.48987

255.4

[M]+

691.51465

273.5

[M]-

691.51575

273.5

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

Pe-nme(16:0/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe