PubChemLite - Pg(12:0/14:1(9z)) (C32H61O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C32H61O10P/c1-3-5-7-9-11-13-14-16-18-20-22-24-32(36)42-30(28-41-43(37,38)40-26-29(34)25-33)27-39-31(35)23-21-19-17-15-12-10-8-6-4-2/h9,11,29-30,33-34H,3-8,10,12-28H2,1-2H3,(H,37,38)/b11-9-/t29-,30+/m0/s1

InChIKey

WKSCFKDSVLQUGR-UJWMCUGQSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-tetradec-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]+	637.40748	255.3
[M+Na]+	659.38942	255.9
[M-H]-	635.39292	249.2
[M+NH4]+	654.43402	260.2
[M+K]+	675.36336	255.9
[M+H-H2O]+	619.39746	245.9
[M+HCOO]-	681.39840	255.0
[M+CH3COO]-	695.41405	260.5
[M+Na-2H]-	657.37487	235.9
[M]+	636.39965	253.3
[M]-	636.40075	253.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.40748

255.3

[M+Na]+

659.38942

255.9

[M-H]-

635.39292

249.2

[M+NH4]+

654.43402

260.2

[M+K]+

675.36336

255.9

[M+H-H2O]+

619.39746

245.9

[M+HCOO]-

681.39840

255.0

[M+CH3COO]-

695.41405

260.5

[M+Na-2H]-

657.37487

235.9

[M]+

636.39965

253.3

[M]-

636.40075

253.3

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

Pg(12:0/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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