PubChemLite - Pe(14:0/18:0) (C37H74NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1

InChIKey

AUSLLMXXJBCZGL-PGUFJCEWSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] octadecanoate

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	271.2
[M+Na]+	714.50442	273.8
[M-H]-	690.50792	262.2
[M+NH4]+	709.54902	275.3
[M+K]+	730.47836	274.6
[M+H-H2O]+	674.51246	261.3
[M+HCOO]-	736.51340	271.3
[M+CH3COO]-	750.52905	280.2
[M+Na-2H]-	712.48987	250.4
[M]+	691.51465	267.5
[M]-	691.51575	267.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

692.52248

271.2

[M+Na]+

714.50442

273.8

[M-H]-

690.50792

262.2

[M+NH4]+

709.54902

275.3

[M+K]+

730.47836

274.6

[M+H-H2O]+

674.51246

261.3

[M+HCOO]-

736.51340

271.3

[M+CH3COO]-

750.52905

280.2

[M+Na-2H]-

712.48987

250.4

[M]+

691.51465

267.5

[M]-

691.51575

267.5

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

Pe(14:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe