PubChemLite - Pe-nme(20:1(11z)/24:0) (C50H98NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C50H98NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51-3)46-56-49(52)42-40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-5-2/h19,21,48,51H,4-18,20,22-47H2,1-3H3,(H,54,55)/b21-19-

InChIKey

PNTDETQVKIMTQG-VZCXRCSSSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] tetracosanoate

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(20:1(11z)/24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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