PubChemLite - Pa(p-16:0/18:2(9z,12z)) (C37H69O7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C37H69O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,33,36H,3-10,12,14-16,18,20-30,32,34-35H2,1-2H3,(H2,39,40,41)/b13-11-,19-17-,33-31-/t36-/m1/s1

InChIKey

OLCTYLMZTXKGKH-BBNWHMLASA-N

Compound name

[(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	657.48538	261.9
[M+Na]+	679.46732	263.7
[M+NH4]+	674.51192	264.5
[M+K]+	695.44126	263.5
[M-H]-	655.47082	249.8
[M+Na-2H]-	677.45277	261.6
[M]+	656.47755	259.3
[M]-	656.47865	259.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.48538

261.9

[M+Na]+

679.46732

263.7

[M+NH4]+

674.51192

264.5

[M+K]+

695.44126

263.5

[M-H]-

655.47082

249.8

[M+Na-2H]-

677.45277

261.6

[M]+

656.47755

259.3

[M]-

656.47865

259.3

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

Pa(p-16:0/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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