PubChemLite - Pe-nme2(22:0/24:1(15z)) (C53H104NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C53H104NO8P/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/h19,21,51H,5-18,20,22-50H2,1-4H3,(H,57,58)/b21-19-

InChIKey

NVUNOZDILZFBSA-VZCXRCSSSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-docosanoyloxypropan-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]+	914.75722	326.0
[M+Na]+	936.73916	328.1
[M-H]-	912.74266	314.2
[M+NH4]+	931.78376	335.3
[M+K]+	952.71310	335.9
[M+H-H2O]+	896.74720	316.9
[M+HCOO]-	958.74814	320.8
[M+CH3COO]-	972.76379	323.2
[M+Na-2H]-	934.72461	300.9
[M]+	913.74939	326.6
[M]-	913.75049	326.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

914.75722

326.0

[M+Na]+

936.73916

328.1

[M-H]-

912.74266

314.2

[M+NH4]+

931.78376

335.3

[M+K]+

952.71310

335.9

[M+H-H2O]+

896.74720

316.9

[M+HCOO]-

958.74814

320.8

[M+CH3COO]-

972.76379

323.2

[M+Na-2H]-

934.72461

300.9

[M]+

913.74939

326.6

[M]-

913.75049

326.6

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

Pe-nme2(22:0/24:1(15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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