PubChemLite - Pa(22:4(7z,10z,13z,16z)/14:1(9z)) (C39H67O8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C39H67O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,19-20,22,24,37H,3-9,14-15,18,21,23,25-36H2,1-2H3,(H2,42,43,44)/b12-10-,13-11-,17-16-,20-19-,24-22-/t37-/m1/s1

InChIKey

WOFMMVHXNYUQCU-OTJQNDNRSA-N

Compound name

[(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-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]+	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(22:4(7z,10z,13z,16z)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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