PubChemLite - Pa(22:6(4z,7z,10z,13z,16z,19z)/14:1(9z)) (C39H63O8P)

Structural Information

Molecular Formula

SMILES

CCCC/C=C\CCCCCCCC(=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/C39H63O8P/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/h5,7,10-13,16-17,19-20,22,24,27,29,37H,3-4,6,8-9,14-15,18,21,23,25-26,28,30-36H2,1-2H3,(H2,42,43,44)/b7-5-,12-10-,13-11-,17-16-,20-19-,24-22-,29-27-/t37-/m1/s1

InChIKey

RJONHCGGNQWDMU-BNLRYIPXSA-N

Compound name

[(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (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]+	691.43338	261.4
[M+Na]+	713.41532	266.1
[M-H]-	689.41882	255.4
[M+NH4]+	708.45992	267.6
[M+K]+	729.38926	265.9
[M+H-H2O]+	673.42336	252.1
[M+HCOO]-	735.42430	267.9
[M+CH3COO]-	749.43995	269.9
[M+Na-2H]-	711.40077	243.3
[M]+	690.42555	258.5
[M]-	690.42665	258.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.43338

261.4

[M+Na]+

713.41532

266.1

[M-H]-

689.41882

255.4

[M+NH4]+

708.45992

267.6

[M+K]+

729.38926

265.9

[M+H-H2O]+

673.42336

252.1

[M+HCOO]-

735.42430

267.9

[M+CH3COO]-

749.43995

269.9

[M+Na-2H]-

711.40077

243.3

[M]+

690.42555

258.5

[M]-

690.42665

258.5

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)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe