PubChemLite - Pc(o-22:1(13z)/22:2(13z,16z)) (C52H101NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C52H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,51H,6-14,16,18-19,24-50H2,1-5H3/p+1/b17-15-,22-20-,23-21-/t51-/m1/s1

InChIKey

VCODWVLGDPOACA-DRGSQYEJSA-O

Compound name

2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-docos-13-enoxy]propoxy]-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]+	883.73885	314.3
[M+Na]+	905.72079	314.7
[M-H]-	881.72429	302.9
[M+NH4]+	900.76539	320.3
[M+K]+	921.69473	320.8
[M+H-H2O]+	865.72883	297.7
[M+HCOO]-	927.72977	319.0
[M+CH3COO]-	941.74542	310.3
[M+Na-2H]-	903.70624	289.4
[M]+	882.73102	312.4
[M]-	882.73212	312.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

883.73885

314.3

[M+Na]+

905.72079

314.7

[M-H]-

881.72429

302.9

[M+NH4]+

900.76539

320.3

[M+K]+

921.69473

320.8

[M+H-H2O]+

865.72883

297.7

[M+HCOO]-

927.72977

319.0

[M+CH3COO]-

941.74542

310.3

[M+Na-2H]-

903.70624

289.4

[M]+

882.73102

312.4

[M]-

882.73212

312.4

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

Pc(o-22:1(13z)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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