PubChemLite - Pc(o-22:0/20:1(11z)) (C50H101NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51(3,4)5)58-50(52)43-41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h21,23,49H,6-20,22,24-48H2,1-5H3/p+1/b23-21-/t49-/m1/s1

InChIKey

XKPLZICHJPNOFR-WIEGMJJDSA-O

Compound name

2-[[(2R)-3-docosoxy-2-[(Z)-icos-11-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]+	859.73885	312.9
[M+Na]+	881.72079	312.5
[M-H]-	857.72429	300.6
[M+NH4]+	876.76539	318.3
[M+K]+	897.69473	318.7
[M+H-H2O]+	841.72883	296.4
[M+HCOO]-	903.72977	316.7
[M+CH3COO]-	917.74542	307.9
[M+Na-2H]-	879.70624	287.7
[M]+	858.73102	311.2
[M]-	858.73212	311.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

859.73885

312.9

[M+Na]+

881.72079

312.5

[M-H]-

857.72429

300.6

[M+NH4]+

876.76539

318.3

[M+K]+

897.69473

318.7

[M+H-H2O]+

841.72883

296.4

[M+HCOO]-

903.72977

316.7

[M+CH3COO]-

917.74542

307.9

[M+Na-2H]-

879.70624

287.7

[M]+

858.73102

311.2

[M]-

858.73212

311.2

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

Pc(o-22:0/20:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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