PubChemLite - 1-o-tbsa-2-o-palmitoyl-sn-phospholipid (C40H80NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C40H80NO8P/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-40(43)49-38(36-48-50(44,45)47-34-33-41)35-46-39(42)31-27-23-20-19-22-26-30-37(3)29-25-21-11-9-7-5-2/h37-38H,4-36,41H2,1-3H3,(H,44,45)/t37-,38-/m1/s1

InChIKey

DKXLAGNEXVNABN-XPSQVAKYSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (10R)-10-methyloctadecanoate

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]+	734.56941	280.1
[M+Na]+	756.55135	282.7
[M-H]-	732.55485	271.6
[M+NH4]+	751.59595	285.8
[M+K]+	772.52529	285.4
[M+H-H2O]+	716.55939	270.5
[M+HCOO]-	778.56033	276.7
[M+CH3COO]-	792.57598	288.8
[M+Na-2H]-	754.53680	258.9
[M]+	733.56158	277.0
[M]-	733.56268	277.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

734.56941

280.1

[M+Na]+

756.55135

282.7

[M-H]-

732.55485

271.6

[M+NH4]+

751.59595

285.8

[M+K]+

772.52529

285.4

[M+H-H2O]+

716.55939

270.5

[M+HCOO]-

778.56033

276.7

[M+CH3COO]-

792.57598

288.8

[M+Na-2H]-

754.53680

258.9

[M]+

733.56158

277.0

[M]-

733.56268

277.0

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

1-o-tbsa-2-o-palmitoyl-sn-phospholipid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe