PubChemLite - Pe-nme(24:0/22:0) (C52H104NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C52H104NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53-3)61-52(55)45-43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-5-2/h50,53H,4-49H2,1-3H3,(H,56,57)

InChIKey

VKCQZLJWAVYFMM-UHFFFAOYSA-N

Compound name

[2-docosanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 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]+	902.75722	323.5
[M+Na]+	924.73916	323.6
[M-H]-	900.74266	309.3
[M+NH4]+	919.78376	328.5
[M+K]+	940.71310	331.0
[M+H-H2O]+	884.74720	312.6
[M+HCOO]-	946.74814	318.6
[M+CH3COO]-	960.76379	319.3
[M+Na-2H]-	922.72461	296.9
[M]+	901.74939	322.5
[M]-	901.75049	322.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

902.75722

323.5

[M+Na]+

924.73916

323.6

[M-H]-

900.74266

309.3

[M+NH4]+

919.78376

328.5

[M+K]+

940.71310

331.0

[M+H-H2O]+

884.74720

312.6

[M+HCOO]-

946.74814

318.6

[M+CH3COO]-

960.76379

319.3

[M+Na-2H]-

922.72461

296.9

[M]+

901.74939

322.5

[M]-

901.75049

322.5

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

Pe-nme(24:0/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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