PubChemLite - Distearoyl phosphatidic acid (C39H77O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/t37-/m1/s1

InChIKey

YFWHNAWEOZTIPI-DIPNUNPCSA-N

Compound name

[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] octadecanoate

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]+	705.54288	276.2
[M+Na]+	727.52482	276.4
[M+NH4]+	722.56942	280.1
[M+K]+	743.49876	277.2
[M-H]-	703.52832	263.5
[M+Na-2H]-	725.51027	274.5
[M]+	704.53505	273.4
[M]-	704.53615	273.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.54288

276.2

[M+Na]+

727.52482

276.4

[M+NH4]+

722.56942

280.1

[M+K]+

743.49876

277.2

[M-H]-

703.52832

263.5

[M+Na-2H]-

725.51027

274.5

[M]+

704.53505

273.4

[M]-

704.53615

273.4

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

Distearoyl phosphatidic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe