PubChemLite - Pe(p-18:0/16:0) (C39H78NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,34,38H,3-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b34-31-/t38-/m1/s1

InChIKey

HEASGCOZOMIKFU-WBXWDXDJSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-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]+	704.55888	275.0
[M+Na]+	726.54082	277.3
[M-H]-	702.54432	263.1
[M+NH4]+	721.58542	276.7
[M+K]+	742.51476	278.5
[M+H-H2O]+	686.54886	264.2
[M+HCOO]-	748.54980	276.9
[M+CH3COO]-	762.56545	283.3
[M+Na-2H]-	724.52627	253.2
[M]+	703.55105	270.6
[M]-	703.55215	270.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

704.55888

275.0

[M+Na]+

726.54082

277.3

[M-H]-

702.54432

263.1

[M+NH4]+

721.58542

276.7

[M+K]+

742.51476

278.5

[M+H-H2O]+

686.54886

264.2

[M+HCOO]-

748.54980

276.9

[M+CH3COO]-

762.56545

283.3

[M+Na-2H]-

724.52627

253.2

[M]+

703.55105

270.6

[M]-

703.55215

270.6

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

Pe(p-18:0/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe