PubChemLite - Pa(22:6(4z,7z,10z,13z,16z,19z)/14:0) (C39H65O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)O

InChI

InChI=1S/C39H65O8P/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/h5,7,11,13,16-17,19-20,22,24,27,29,37H,3-4,6,8-10,12,14-15,18,21,23,25-26,28,30-36H2,1-2H3,(H2,42,43,44)/b7-5-,13-11-,17-16-,20-19-,24-22-,29-27-/t37-/m1/s1

InChIKey

CIMIQXCARAKILG-NCRWANPLSA-N

Compound name

[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	693.44898	263.0
[M+Na]+	715.43092	267.1
[M-H]-	691.43442	256.2
[M+NH4]+	710.47552	268.8
[M+K]+	731.40486	267.3
[M+H-H2O]+	675.43896	253.6
[M+HCOO]-	737.43990	268.6
[M+CH3COO]-	751.45555	271.1
[M+Na-2H]-	713.41637	244.4
[M]+	692.44115	260.4
[M]-	692.44225	260.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.44898

263.0

[M+Na]+

715.43092

267.1

[M-H]-

691.43442

256.2

[M+NH4]+

710.47552

268.8

[M+K]+

731.40486

267.3

[M+H-H2O]+

675.43896

253.6

[M+HCOO]-

737.43990

268.6

[M+CH3COO]-

751.45555

271.1

[M+Na-2H]-

713.41637

244.4

[M]+

692.44115

260.4

[M]-

692.44225

260.4

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

Pa(22:6(4z,7z,10z,13z,16z,19z)/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe