PubChemLite - Pe-nme(24:1(15z)/24:1(15z)) (C54H104NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C54H104NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55-3)63-54(57)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,52,55H,4-17,22-51H2,1-3H3,(H,58,59)/b20-18-,21-19-

InChIKey

TZARHABXERLKHC-AUYXYSRISA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (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]+	926.75722	324.9
[M+Na]+	948.73916	326.0
[M-H]-	924.74266	311.6
[M+NH4]+	943.78376	330.5
[M+K]+	964.71310	333.3
[M+H-H2O]+	908.74720	314.0
[M+HCOO]-	970.74814	321.0
[M+CH3COO]-	984.76379	322.1
[M+Na-2H]-	946.72461	298.7
[M]+	925.74939	323.8
[M]-	925.75049	323.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

926.75722

324.9

[M+Na]+

948.73916

326.0

[M-H]-

924.74266

311.6

[M+NH4]+

943.78376

330.5

[M+K]+

964.71310

333.3

[M+H-H2O]+

908.74720

314.0

[M+HCOO]-

970.74814

321.0

[M+CH3COO]-

984.76379

322.1

[M+Na-2H]-

946.72461

298.7

[M]+

925.74939

323.8

[M]-

925.75049

323.8

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)/24:1(15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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