PubChemLite - Pc(22:0/19:1(9z)) (C49H97NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCCC

InChI

InChI=1S/C49H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-30-27-23-21-19-17-15-13-11-9-7-2/h23,27,47H,6-22,24-26,28-46H2,1-5H3/p+1/b27-23-/t47-/m1/s1

InChIKey

LAHMQNVTIFXBFV-UTHFXTSZSA-O

Compound name

2-[[(2R)-3-docosanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	859.70248	309.2
[M+Na]+	881.68442	309.6
[M-H]-	857.68792	300.3
[M+NH4]+	876.72902	317.3
[M+K]+	897.65836	315.3
[M+H-H2O]+	841.69246	293.6
[M+HCOO]-	903.69340	311.6
[M+CH3COO]-	917.70905	305.7
[M+Na-2H]-	879.66987	285.3
[M]+	858.69465	308.2
[M]-	858.69575	308.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

859.70248

309.2

[M+Na]+

881.68442

309.6

[M-H]-

857.68792

300.3

[M+NH4]+

876.72902

317.3

[M+K]+

897.65836

315.3

[M+H-H2O]+

841.69246

293.6

[M+HCOO]-

903.69340

311.6

[M+CH3COO]-

917.70905

305.7

[M+Na-2H]-

879.66987

285.3

[M]+

858.69465

308.2

[M]-

858.69575

308.2

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

Pc(22:0/19:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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