PubChemLite - Pg(o-16:0/18:3(9z,12z,15z)) (C40H75O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H75O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,38-39,41-42H,3-4,6,8-10,12,14-16,18,20-37H2,1-2H3,(H,44,45)/b7-5-,13-11-,19-17-/t38-,39+/m0/s1

InChIKey

IOAOWZOAVAJWNH-RZUOFOGFSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

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]+	731.52218	275.7
[M+Na]+	753.50412	275.6
[M-H]-	729.50762	265.3
[M+NH4]+	748.54872	278.5
[M+K]+	769.47806	278.1
[M+H-H2O]+	713.51216	264.8
[M+HCOO]-	775.51310	275.7
[M+CH3COO]-	789.52875	278.4
[M+Na-2H]-	751.48957	253.4
[M]+	730.51435	273.2
[M]-	730.51545	273.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

731.52218

275.7

[M+Na]+

753.50412

275.6

[M-H]-

729.50762

265.3

[M+NH4]+

748.54872

278.5

[M+K]+

769.47806

278.1

[M+H-H2O]+

713.51216

264.8

[M+HCOO]-

775.51310

275.7

[M+CH3COO]-

789.52875

278.4

[M+Na-2H]-

751.48957

253.4

[M]+

730.51435

273.2

[M]-

730.51545

273.2

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

Pg(o-16:0/18:3(9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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