PubChemLite - Pg(22:1(11z)/0:0) (C28H55O9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)O

InChI

InChI=1S/C28H55O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)35-23-27(31)25-37-38(33,34)36-24-26(30)22-29/h11-12,26-27,29-31H,2-10,13-25H2,1H3,(H,33,34)/b12-11-/t26-,27+/m0/s1

InChIKey

OMWIYJUNDAHAGO-NFGIUOACSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-docos-11-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]+	567.36568	237.9
[M+Na]+	589.34762	237.6
[M-H]-	565.35112	229.9
[M+NH4]+	584.39222	237.9
[M+K]+	605.32156	236.1
[M+H-H2O]+	549.35566	227.0
[M+HCOO]-	611.35660	239.2
[M+CH3COO]-	625.37225	246.0
[M+Na-2H]-	587.33307	218.9
[M]+	566.35785	233.7
[M]-	566.35895	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.36568

237.9

[M+Na]+

589.34762

237.6

[M-H]-

565.35112

229.9

[M+NH4]+

584.39222

237.9

[M+K]+

605.32156

236.1

[M+H-H2O]+

549.35566

227.0

[M+HCOO]-

611.35660

239.2

[M+CH3COO]-

625.37225

246.0

[M+Na-2H]-

587.33307

218.9

[M]+

566.35785

233.7

[M]-

566.35895

233.7

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

Pg(22:1(11z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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