PubChemLite - 185435-28-3 (C40H77O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-/t37?,38-/m1/s1

InChIKey

PAZGBAOHGQRCBP-DDDNOICHSA-N

Compound name

[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (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]+	749.53273	282.0
[M+Na]+	771.51467	281.2
[M-H]-	747.51817	272.8
[M+NH4]+	766.55927	286.8
[M+K]+	787.48861	284.6
[M+H-H2O]+	731.52271	271.7
[M+HCOO]-	793.52365	278.5
[M+CH3COO]-	807.53930	281.9
[M+Na-2H]-	769.50012	259.3
[M]+	748.52490	280.7
[M]-	748.52600	280.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

749.53273

282.0

[M+Na]+

771.51467

281.2

[M-H]-

747.51817

272.8

[M+NH4]+

766.55927

286.8

[M+K]+

787.48861

284.6

[M+H-H2O]+

731.52271

271.7

[M+HCOO]-

793.52365

278.5

[M+CH3COO]-

807.53930

281.9

[M+Na-2H]-

769.50012

259.3

[M]+

748.52490

280.7

[M]-

748.52600

280.7

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

185435-28-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe