Pg(18:1(11z)/18:0) (C42H81O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,39-40,43-44H,3-12,14,16-38H2,1-2H3,(H,47,48)/b15-13-/t39-,40+/m0/s1

InChIKey

HSJNITDXQQDYMJ-KZUSSCLUSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] 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]+	777.564036	288.4
[M+Na]+	799.545978	287.3
[M-H]-	775.549484	278.5
[M+NH4]+	794.590583	293.2
[M+K]+	815.519918	291.5
[M+H-H2O]+	759.554020	278.0
[M+HCOO]-	821.554961	284.2
[M+CH3COO]-	835.570611	287.1
[M+Na-2H]-	797.531426	265.0
[M]+	776.55621142	287.4
[M]-	776.55730858	287.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.564036

288.4

[M+Na]+

799.545978

287.3

[M-H]-

775.549484

278.5

[M+NH4]+

794.590583

293.2

[M+K]+

815.519918

291.5

[M+H-H2O]+

759.554020

278.0

[M+HCOO]-

821.554961

284.2

[M+CH3COO]-

835.570611

287.1

[M+Na-2H]-

797.531426

265.0

[M]+

776.55621142

287.4

[M]-

776.55730858

287.4

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

Pg(18:1(11z)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe