PubChemLite - Pa(22:6(4z,7z,10z,13z,16z,19z)/20:2(11z,14z)) (C45H73O8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCC(=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/C45H73O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,27,29,33,35,43H,3-4,6,8-10,15-16,21,23,25-26,28,30-32,34,36-42H2,1-2H3,(H2,48,49,50)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,29-27-,35-33-/t43-/m1/s1

InChIKey

BOVUXCBMKRBNTF-XLHUNIRHSA-N

Compound name

[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (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]+	773.51161	278.9
[M+Na]+	795.49355	283.2
[M-H]-	771.49705	271.5
[M+NH4]+	790.53815	285.3
[M+K]+	811.46749	285.0
[M+H-H2O]+	755.50159	269.0
[M+HCOO]-	817.50253	283.9
[M+CH3COO]-	831.51818	285.0
[M+Na-2H]-	793.47900	258.9
[M]+	772.50378	276.4
[M]-	772.50488	276.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.51161

278.9

[M+Na]+

795.49355

283.2

[M-H]-

771.49705

271.5

[M+NH4]+

790.53815

285.3

[M+K]+

811.46749

285.0

[M+H-H2O]+

755.50159

269.0

[M+HCOO]-

817.50253

283.9

[M+CH3COO]-

831.51818

285.0

[M+Na-2H]-

793.47900

258.9

[M]+

772.50378

276.4

[M]-

772.50488

276.4

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)/20:2(11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe