PubChemLite - Pg(o-16:0/19:1(9z)) (C41H81O9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCCC

InChI

InChI=1S/C41H81O9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-41(44)50-40(38-49-51(45,46)48-36-39(43)35-42)37-47-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h19-20,39-40,42-43H,3-18,21-38H2,1-2H3,(H,45,46)/b20-19-/t39-,40+/m0/s1

InChIKey

MLHVSCPIOCBWEG-YLYHLXCMSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] (Z)-nonadec-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]+	749.56908	283.5
[M+Na]+	771.55102	281.9
[M-H]-	747.55452	271.0
[M+NH4]+	766.59562	285.6
[M+K]+	787.52496	285.8
[M+H-H2O]+	731.55906	272.4
[M+HCOO]-	793.56000	281.3
[M+CH3COO]-	807.57565	283.4
[M+Na-2H]-	769.53647	259.8
[M]+	748.56125	281.4
[M]-	748.56235	281.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

749.56908

283.5

[M+Na]+

771.55102

281.9

[M-H]-

747.55452

271.0

[M+NH4]+

766.59562

285.6

[M+K]+

787.52496

285.8

[M+H-H2O]+

731.55906

272.4

[M+HCOO]-

793.56000

281.3

[M+CH3COO]-

807.57565

283.4

[M+Na-2H]-

769.53647

259.8

[M]+

748.56125

281.4

[M]-

748.56235

281.4

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

Pg(o-16:0/19:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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