PubChemLite - Pe(o-16:0/16:0) (C37H76NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C37H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35,38H2,1-2H3,(H,40,41)/t36-/m1/s1

InChIKey

NRMPAIZEDWJYJB-PSXMRANNSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] 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]+	678.54323	270.8
[M+Na]+	700.52517	272.8
[M-H]-	676.52867	258.8
[M+NH4]+	695.56977	272.2
[M+K]+	716.49911	273.7
[M+H-H2O]+	660.53321	260.1
[M+HCOO]-	722.53415	272.6
[M+CH3COO]-	736.54980	279.2
[M+Na-2H]-	698.51062	249.3
[M]+	677.53540	266.5
[M]-	677.53650	266.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

678.54323

270.8

[M+Na]+

700.52517

272.8

[M-H]-

676.52867

258.8

[M+NH4]+

695.56977

272.2

[M+K]+

716.49911

273.7

[M+H-H2O]+

660.53321

260.1

[M+HCOO]-

722.53415

272.6

[M+CH3COO]-

736.54980

279.2

[M+Na-2H]-

698.51062

249.3

[M]+

677.53540

266.5

[M]-

677.53650

266.5

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

Pe(o-16:0/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe