PubChemLite - Pg(o-16:0/16:1(9z)) (C38H75O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H75O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44-34-37(35-46-48(42,43)45-33-36(40)32-39)47-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,36-37,39-40H,3-13,15,17-35H2,1-2H3,(H,42,43)/b16-14-/t36-,37+/m0/s1

InChIKey

HWPCCXSEGIIOQB-ILKHLXMCSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] (Z)-hexadec-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]+	707.52218	273.7
[M+Na]+	729.50412	272.7
[M-H]-	705.50762	262.3
[M+NH4]+	724.54872	275.8
[M+K]+	745.47806	275.2
[M+H-H2O]+	689.51216	262.9
[M+HCOO]-	751.51310	272.7
[M+CH3COO]-	765.52875	275.5
[M+Na-2H]-	727.48957	251.1
[M]+	706.51435	271.4
[M]-	706.51545	271.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

707.52218

273.7

[M+Na]+

729.50412

272.7

[M-H]-

705.50762

262.3

[M+NH4]+

724.54872

275.8

[M+K]+

745.47806

275.2

[M+H-H2O]+

689.51216

262.9

[M+HCOO]-

751.51310

272.7

[M+CH3COO]-

765.52875

275.5

[M+Na-2H]-

727.48957

251.1

[M]+

706.51435

271.4

[M]-

706.51545

271.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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