PubChemLite - Pg(18:0/16:1(9z)) (C40H77O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16,37-38,41-42H,3-13,15,17-36H2,1-2H3,(H,45,46)/b16-14-/t37-,38+/m0/s1

InChIKey

IPJKIWYVQGPZEW-QCMQKWBUSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] 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]+	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.

Pg(18:0/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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