PubChemLite - Pe(16:0/18:1) (C39H76NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37H,3-12,14,16-36,40H2,1-2H3,(H,43,44)/b15-13-/t37-/m1/s1

InChIKey

LYJWNHGFGVVCAO-IEHWZJNJSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-11-enoate

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]+	718.53818	275.5
[M+Na]+	740.52012	278.4
[M-H]-	716.52362	266.6
[M+NH4]+	735.56472	279.9
[M+K]+	756.49406	279.6
[M+H-H2O]+	700.52816	265.5
[M+HCOO]-	762.52910	275.8
[M+CH3COO]-	776.54475	284.4
[M+Na-2H]-	738.50557	254.5
[M]+	717.53035	271.8
[M]-	717.53145	271.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

718.53818

275.5

[M+Na]+

740.52012

278.4

[M-H]-

716.52362

266.6

[M+NH4]+

735.56472

279.9

[M+K]+

756.49406

279.6

[M+H-H2O]+

700.52816

265.5

[M+HCOO]-

762.52910

275.8

[M+CH3COO]-

776.54475

284.4

[M+Na-2H]-

738.50557

254.5

[M]+

717.53035

271.8

[M]-

717.53145

271.8

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

Pe(16:0/18:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe