PubChemLite - Pa(20:5(5z,8z,11z,14z,17z)/16:0) (C39H67O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=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)O

InChI

InChI=1S/C39H67O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,25,27,37H,3-4,6,8-10,12,14-16,19,21,23-24,26,28-36H2,1-2H3,(H2,42,43,44)/b7-5-,13-11-,18-17-,22-20-,27-25-/t37-/m1/s1

InChIKey

UUYRKQKIERQKOD-UVBHGHCKSA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (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]+	695.46462	264.7
[M+Na]+	717.44656	268.2
[M-H]-	693.45006	257.1
[M+NH4]+	712.49116	270.2
[M+K]+	733.42050	268.9
[M+H-H2O]+	677.45460	255.3
[M+HCOO]-	739.45554	269.5
[M+CH3COO]-	753.47119	272.4
[M+Na-2H]-	715.43201	245.6
[M]+	694.45679	262.3
[M]-	694.45789	262.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.46462

264.7

[M+Na]+

717.44656

268.2

[M-H]-

693.45006

257.1

[M+NH4]+

712.49116

270.2

[M+K]+

733.42050

268.9

[M+H-H2O]+

677.45460

255.3

[M+HCOO]-

739.45554

269.5

[M+CH3COO]-

753.47119

272.4

[M+Na-2H]-

715.43201

245.6

[M]+

694.45679

262.3

[M]-

694.45789

262.3

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

Pa(20:5(5z,8z,11z,14z,17z)/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe