PubChemLite - Pg(i-12:0/18:2(9z,11z)) (C36H67O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H67O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-27-36(40)46-34(31-45-47(41,42)44-29-33(38)28-37)30-43-35(39)26-23-20-18-17-19-22-25-32(2)3/h9-12,32-34,37-38H,4-8,13-31H2,1-3H3,(H,41,42)/b10-9-,12-11-/t33-,34+/m0/s1

InChIKey

JDPXOFGDHXVNAK-VHUPYEGGSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-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]+	691.45448	266.2
[M+Na]+	713.43642	267.3
[M-H]-	689.43992	260.9
[M+NH4]+	708.48102	273.0
[M+K]+	729.41036	269.0
[M+H-H2O]+	673.44446	257.0
[M+HCOO]-	735.44540	262.8
[M+CH3COO]-	749.46105	270.7
[M+Na-2H]-	711.42187	246.4
[M]+	690.44665	264.7
[M]-	690.44775	264.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.45448

266.2

[M+Na]+

713.43642

267.3

[M-H]-

689.43992

260.9

[M+NH4]+

708.48102

273.0

[M+K]+

729.41036

269.0

[M+H-H2O]+

673.44446

257.0

[M+HCOO]-

735.44540

262.8

[M+CH3COO]-

749.46105

270.7

[M+Na-2H]-

711.42187

246.4

[M]+

690.44665

264.7

[M]-

690.44775

264.7

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

Pg(i-12:0/18:2(9z,11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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