PubChemLite - N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-) (C53H100NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C53H100NO9P/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-44-52(56)60-48-50(63-53(57)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2)49-62-64(58,59)61-47-46-54-51(55)43-40-37-34-31-18-15-12-9-6-3/h23-26,50H,4-22,27-49H2,1-3H3,(H,54,55)(H,58,59)/b25-23-,26-24-/t50-/m1/s1

InChIKey

GPXQYXMZUPIJMH-XWGUCVLRSA-N

Compound name

[(2R)-3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-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]+	926.72084	323.1
[M+Na]+	948.70278	325.0
[M-H]-	924.70628	313.2
[M+NH4]+	943.74738	331.5
[M+K]+	964.67672	331.8
[M+H-H2O]+	908.71082	313.1
[M+HCOO]-	970.71176	317.9
[M+CH3COO]-	984.72741	320.4
[M+Na-2H]-	946.68823	298.0
[M]+	925.71301	323.0
[M]-	925.71411	323.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

926.72084

323.1

[M+Na]+

948.70278

325.0

[M-H]-

924.70628

313.2

[M+NH4]+

943.74738

331.5

[M+K]+

964.67672

331.8

[M+H-H2O]+

908.71082

313.1

[M+HCOO]-

970.71176

317.9

[M+CH3COO]-

984.72741

320.4

[M+Na-2H]-

946.68823

298.0

[M]+

925.71301

323.0

[M]-

925.71411

323.0

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

N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe