PubChemLite - Pa(18:2(9z,12z)/18:2(9z,12z)) (C39H69O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37H,3-10,15-16,21-36H2,1-2H3,(H2,42,43,44)/b13-11-,14-12-,19-17-,20-18-/t37-/m1/s1

InChIKey

OBXRDFNCKFWKNY-UCEXZFFASA-N

Compound name

[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (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]+	697.48028	267.7
[M+Na]+	719.46222	269.8
[M+NH4]+	714.50682	271.5
[M+K]+	735.43616	270.2
[M-H]-	695.46572	258.1
[M+Na-2H]-	717.44767	267.8
[M]+	696.47245	266.1
[M]-	696.47355	266.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.48028

267.7

[M+Na]+

719.46222

269.8

[M+NH4]+

714.50682

271.5

[M+K]+

735.43616

270.2

[M-H]-

695.46572

258.1

[M+Na-2H]-

717.44767

267.8

[M]+

696.47245

266.1

[M]-

696.47355

266.1

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

Pa(18:2(9z,12z)/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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