PubChemLite - Pg(20:5(5z,8z,11z,14z,17z)/12:0) (C38H65O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O

InChI

InChI=1S/C38H65O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22-23,35-36,39-40H,3-4,6,8-10,12,14,17,20-21,24-34H2,1-2H3,(H,43,44)/b7-5-,13-11-,16-15-,19-18-,23-22-/t35-,36+/m0/s1

InChIKey

SQGFYWDYSYFHGE-JKTDFKJZSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	713.43878	267.3
[M+Na]+	735.42072	269.4
[M-H]-	711.42422	262.3
[M+NH4]+	730.46532	273.5
[M+K]+	751.39466	270.0
[M+H-H2O]+	695.42876	257.6
[M+HCOO]-	757.42970	268.2
[M+CH3COO]-	771.44535	271.8
[M+Na-2H]-	733.40617	247.6
[M]+	712.43095	265.1
[M]-	712.43205	265.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

713.43878

267.3

[M+Na]+

735.42072

269.4

[M-H]-

711.42422

262.3

[M+NH4]+

730.46532

273.5

[M+K]+

751.39466

270.0

[M+H-H2O]+

695.42876

257.6

[M+HCOO]-

757.42970

268.2

[M+CH3COO]-

771.44535

271.8

[M+Na-2H]-

733.40617

247.6

[M]+

712.43095

265.1

[M]-

712.43205

265.1

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

Pg(20:5(5z,8z,11z,14z,17z)/12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe