PubChemLite - Pg(0:0/22:5(7z,10z,13z,16z,19z)) (C28H47O9P)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)O

InChI

InChI=1S/C28H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)37-27(23-30)25-36-38(33,34)35-24-26(31)22-29/h3-4,6-7,9-10,12-13,15-16,26-27,29-31H,2,5,8,11,14,17-25H2,1H3,(H,33,34)/b4-3-,7-6-,10-9-,13-12-,16-15-

InChIKey

ZENWNRNQEMCPOK-JLNKQSITSA-N

Compound name

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-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]+	559.30308	229.1
[M+Na]+	581.28502	231.3
[M-H]-	557.28852	224.5
[M+NH4]+	576.32962	230.6
[M+K]+	597.25896	227.9
[M+H-H2O]+	541.29306	218.5
[M+HCOO]-	603.29400	233.9
[M+CH3COO]-	617.30965	240.7
[M+Na-2H]-	579.27047	212.3
[M]+	558.29525	224.2
[M]-	558.29635	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.30308

229.1

[M+Na]+

581.28502

231.3

[M-H]-

557.28852

224.5

[M+NH4]+

576.32962

230.6

[M+K]+

597.25896

227.9

[M+H-H2O]+

541.29306

218.5

[M+HCOO]-

603.29400

233.9

[M+CH3COO]-

617.30965

240.7

[M+Na-2H]-

579.27047

212.3

[M]+

558.29525

224.2

[M]-

558.29635

224.2

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

Pg(0:0/22:5(7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe