PubChemLite - Pe-nme(22:1(13z)/20:3(5z,8z,11z)) (C48H88NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C48H88NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49-3)57-48(51)41-39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-5-2/h18-21,27,29,33,35,46,49H,4-17,22-26,28,30-32,34,36-45H2,1-3H3,(H,52,53)/b20-18-,21-19-,29-27-,35-33-

InChIKey

ZQXBDENMWOFGMY-QPCQEMBJSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (Z)-docos-13-enoate

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]+	838.63204	303.0
[M+Na]+	860.61398	306.3
[M-H]-	836.61748	293.7
[M+NH4]+	855.65858	309.3
[M+K]+	876.58792	310.2
[M+H-H2O]+	820.62202	292.7
[M+HCOO]-	882.62296	303.0
[M+CH3COO]-	896.63861	304.9
[M+Na-2H]-	858.59943	280.0
[M]+	837.62421	300.6
[M]-	837.62531	300.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

838.63204

303.0

[M+Na]+

860.61398

306.3

[M-H]-

836.61748

293.7

[M+NH4]+

855.65858

309.3

[M+K]+

876.58792

310.2

[M+H-H2O]+

820.62202

292.7

[M+HCOO]-

882.62296

303.0

[M+CH3COO]-

896.63861

304.9

[M+Na-2H]-

858.59943

280.0

[M]+

837.62421

300.6

[M]-

837.62531

300.6

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

Pe-nme(22:1(13z)/20:3(5z,8z,11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe