PubChemLite - Pe-nme2(22:4(7z,10z,13z,16z)/18:0) (C47H86NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C47H86NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3)4)56-47(50)40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-2/h13,15,19,21,23-24,27,29,45H,5-12,14,16-18,20,22,25-26,28,30-44H2,1-4H3,(H,51,52)/b15-13-,21-19-,24-23-,29-27-

InChIKey

RMUJQUZHHRQRBP-GMPLAMFWSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (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]+	824.61641	302.0
[M+Na]+	846.59835	307.1
[M-H]-	822.60185	295.1
[M+NH4]+	841.64295	312.3
[M+K]+	862.57229	310.9
[M+H-H2O]+	806.60639	293.6
[M+HCOO]-	868.60733	301.7
[M+CH3COO]-	882.62298	304.9
[M+Na-2H]-	844.58380	280.7
[M]+	823.60858	301.2
[M]-	823.60968	301.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

824.61641

302.0

[M+Na]+

846.59835

307.1

[M-H]-

822.60185

295.1

[M+NH4]+

841.64295

312.3

[M+K]+

862.57229

310.9

[M+H-H2O]+

806.60639

293.6

[M+HCOO]-

868.60733

301.7

[M+CH3COO]-

882.62298

304.9

[M+Na-2H]-

844.58380

280.7

[M]+

823.60858

301.2

[M]-

823.60968

301.2

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

Pe-nme2(22:4(7z,10z,13z,16z)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe