PubChemLite - Pe-nme2(22:2(13z,16z)/24:1(15z)) (C53H100NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C53H100NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3)4)49-59-52(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h14,16,19-22,51H,5-13,15,17-18,23-50H2,1-4H3,(H,57,58)/b16-14-,21-19-,22-20-

InChIKey

HBIMVDZDDIDJAF-ZFUXOTDWSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] (Z)-tetracos-15-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]+	910.72588	321.9
[M+Na]+	932.70782	325.4
[M-H]-	908.71132	311.9
[M+NH4]+	927.75242	331.9
[M+K]+	948.68176	332.2
[M+H-H2O]+	892.71586	313.0
[M+HCOO]-	954.71680	318.5
[M+CH3COO]-	968.73245	321.1
[M+Na-2H]-	930.69327	297.9
[M]+	909.71805	322.2
[M]-	909.71915	322.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

910.72588

321.9

[M+Na]+

932.70782

325.4

[M-H]-

908.71132

311.9

[M+NH4]+

927.75242

331.9

[M+K]+

948.68176

332.2

[M+H-H2O]+

892.71586

313.0

[M+HCOO]-

954.71680

318.5

[M+CH3COO]-

968.73245

321.1

[M+Na-2H]-

930.69327

297.9

[M]+

909.71805

322.2

[M]-

909.71915

322.2

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

Pe-nme2(22:2(13z,16z)/24:1(15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe