PubChemLite - Pa(22:6(4z,7z,10z,13z,16z,19z)/22:4(7z,10z,13z,16z)) (C47H73O8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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/C47H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35,37,45H,3-4,6,8-10,15-16,21-22,27-28,33-34,36,38-44H2,1-2H3,(H2,50,51,52)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-/t45-/m1/s1

InChIKey

UDCNXFNANBYVSV-RFQQSIKJSA-N

Compound name

[(2R)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (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]+	797.51161	282.2
[M+Na]+	819.49355	287.4
[M-H]-	795.49705	275.7
[M+NH4]+	814.53815	289.2
[M+K]+	835.46749	289.0
[M+H-H2O]+	779.50159	272.2
[M+HCOO]-	841.50253	288.1
[M+CH3COO]-	855.51818	288.0
[M+Na-2H]-	817.47900	262.4
[M]+	796.50378	279.5
[M]-	796.50488	279.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

797.51161

282.2

[M+Na]+

819.49355

287.4

[M-H]-

795.49705

275.7

[M+NH4]+

814.53815

289.2

[M+K]+

835.46749

289.0

[M+H-H2O]+

779.50159

272.2

[M+HCOO]-

841.50253

288.1

[M+CH3COO]-

855.51818

288.0

[M+Na-2H]-

817.47900

262.4

[M]+

796.50378

279.5

[M]-

796.50488

279.5

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)/22:4(7z,10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe