PubChemLite - Pe(p-16:0/18:2(9z,12z)) (C39H74NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C39H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,34,38H,3-10,12,14-16,18,20-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b13-11-,19-17-,34-31-/t38-/m1/s1

InChIKey

LJVXDBWIBQQKFU-CCJYEBHUSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	700.52754	270.3
[M+Na]+	722.50948	274.5
[M+NH4]+	717.55408	273.9
[M+K]+	738.48342	274.1
[M-H]-	698.51298	259.9
[M+Na-2H]-	720.49493	270.2
[M]+	699.51971	268.8
[M]-	699.52081	268.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.52754

270.3

[M+Na]+

722.50948

274.5

[M+NH4]+

717.55408

273.9

[M+K]+

738.48342

274.1

[M-H]-

698.51298

259.9

[M+Na-2H]-

720.49493

270.2

[M]+

699.51971

268.8

[M]-

699.52081

268.8

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

Pe(p-16:0/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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