PubChemLite - Pe-nme(24:1(15z)/20:0) (C50H98NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C50H98NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-5-2/h18,20,48,51H,4-17,19,21-47H2,1-3H3,(H,54,55)/b20-18-

InChIKey

QRTMVLZYSGPNKJ-ZZEZOPTASA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-icosanoyloxypropyl] (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]+	872.71028	315.2
[M+Na]+	894.69222	316.3
[M-H]-	870.69572	302.6
[M+NH4]+	889.73682	320.6
[M+K]+	910.66616	322.4
[M+H-H2O]+	854.70026	304.6
[M+HCOO]-	916.70120	311.9
[M+CH3COO]-	930.71685	313.3
[M+Na-2H]-	892.67767	289.9
[M]+	871.70245	313.7
[M]-	871.70355	313.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

872.71028

315.2

[M+Na]+

894.69222

316.3

[M-H]-

870.69572

302.6

[M+NH4]+

889.73682

320.6

[M+K]+

910.66616

322.4

[M+H-H2O]+

854.70026

304.6

[M+HCOO]-

916.70120

311.9

[M+CH3COO]-

930.71685

313.3

[M+Na-2H]-

892.67767

289.9

[M]+

871.70245

313.7

[M]-

871.70355

313.7

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

Pe-nme(24:1(15z)/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe