PubChemLite - Pg(16:0/15:1(9z)) (C37H71O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H71O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-36(40)44-32-35(33-46-48(42,43)45-31-34(39)30-38)47-37(41)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,34-35,38-39H,3-11,13,15-33H2,1-2H3,(H,42,43)/b14-12-/t34-,35+/m0/s1

InChIKey

MPPDXKKWXKQNEA-KKDSGJTASA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] hexadecanoate

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]+	707.48578	272.1
[M+Na]+	729.46772	271.9
[M-H]-	705.47122	264.1
[M+NH4]+	724.51232	277.0
[M+K]+	745.44166	274.0
[M+H-H2O]+	689.47576	262.2
[M+HCOO]-	751.47670	269.9
[M+CH3COO]-	765.49235	273.9
[M+Na-2H]-	727.45317	250.7
[M]+	706.47795	270.5
[M]-	706.47905	270.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

707.48578

272.1

[M+Na]+

729.46772

271.9

[M-H]-

705.47122

264.1

[M+NH4]+

724.51232

277.0

[M+K]+

745.44166

274.0

[M+H-H2O]+

689.47576

262.2

[M+HCOO]-

751.47670

269.9

[M+CH3COO]-

765.49235

273.9

[M+Na-2H]-

727.45317

250.7

[M]+

706.47795

270.5

[M]-

706.47905

270.5

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

Pg(16:0/15:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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