PubChemLite - Pe(22:1(13z)/24:0) (C51H100NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C51H100NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,49H,3-17,19,21-48,52H2,1-2H3,(H,55,56)/b20-18-/t49-/m1/s1

InChIKey

XUVNEPPLNMUQEZ-WXNGPCRQSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-docos-13-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]+	886.72588	312.9
[M+Na]+	908.70782	313.8
[M-H]-	884.71132	299.5
[M+NH4]+	903.75242	317.2
[M+K]+	924.68176	320.0
[M+H-H2O]+	868.71586	301.8
[M+HCOO]-	930.71680	308.6
[M+CH3COO]-	944.73245	315.4
[M+Na-2H]-	906.69327	287.4
[M]+	885.71805	310.7
[M]-	885.71915	310.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

886.72588

312.9

[M+Na]+

908.70782

313.8

[M-H]-

884.71132

299.5

[M+NH4]+

903.75242

317.2

[M+K]+

924.68176

320.0

[M+H-H2O]+

868.71586

301.8

[M+HCOO]-

930.71680

308.6

[M+CH3COO]-

944.73245

315.4

[M+Na-2H]-

906.69327

287.4

[M]+

885.71805

310.7

[M]-

885.71915

310.7

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

Pe(22:1(13z)/24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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