PubChemLite - Pg(20:4(5z,8z,11z,14z)/17:0) (C43H77O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,26,28,40-41,44-45H,3-10,12,14-16,18,20,22,24-25,27,29-39H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-21-,28-26-/t40-,41+/m0/s1

InChIKey

FXJOLNCGYADJHZ-XGKGARQESA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] (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]+	785.53273	285.3
[M+Na]+	807.51467	285.9
[M-H]-	783.51817	277.5
[M+NH4]+	802.55927	291.1
[M+K]+	823.48861	289.1
[M+H-H2O]+	767.52271	275.0
[M+HCOO]-	829.52365	283.3
[M+CH3COO]-	843.53930	286.3
[M+Na-2H]-	805.50012	263.0
[M]+	784.52490	283.8
[M]-	784.52600	283.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

785.53273

285.3

[M+Na]+

807.51467

285.9

[M-H]-

783.51817

277.5

[M+NH4]+

802.55927

291.1

[M+K]+

823.48861

289.1

[M+H-H2O]+

767.52271

275.0

[M+HCOO]-

829.52365

283.3

[M+CH3COO]-

843.53930

286.3

[M+Na-2H]-

805.50012

263.0

[M]+

784.52490

283.8

[M]-

784.52600

283.8

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

Pg(20:4(5z,8z,11z,14z)/17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe