PubChemLite - Pg(18:1(9z)/20:4(5z,8z,11z,14z)) (C44H77O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,41-42,45-46H,3-10,12,14-16,20,23,25-27,29,31-40H2,1-2H3,(H,49,50)/b13-11-,19-17-,21-18-,24-22-,30-28-/t41-,42+/m0/s1

InChIKey

RSNKLQLBLVVDIF-XNUJTNQASA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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]+	797.53273	286.5
[M+Na]+	819.51467	287.6
[M-H]-	795.51817	279.2
[M+NH4]+	814.55927	292.6
[M+K]+	835.48861	290.7
[M+H-H2O]+	779.52271	276.2
[M+HCOO]-	841.52365	285.0
[M+CH3COO]-	855.53930	287.7
[M+Na-2H]-	817.50012	264.4
[M]+	796.52490	285.0
[M]-	796.52600	285.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

797.53273

286.5

[M+Na]+

819.51467

287.6

[M-H]-

795.51817

279.2

[M+NH4]+

814.55927

292.6

[M+K]+

835.48861

290.7

[M+H-H2O]+

779.52271

276.2

[M+HCOO]-

841.52365

285.0

[M+CH3COO]-

855.53930

287.7

[M+Na-2H]-

817.50012

264.4

[M]+

796.52490

285.0

[M]-

796.52600

285.0

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

Pg(18:1(9z)/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe