PubChemLite - Pc(22:2(13z,16z)/22:2(13z,16z)) (C52H97NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C52H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,50H,6-13,18-19,24-49H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-/t50-/m1/s1

InChIKey

VJSOACABTXELFU-MRCOSCMPSA-O

Compound name

2-[[(2R)-2,3-bis[[(13Z,16Z)-docosa-13,16-dienoyl]oxy]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]+	895.70248	309.7
[M+Na]+	917.68442	310.9
[M+NH4]+	912.72902	288.7
[M+K]+	933.65836	316.5
[M-H]-	893.68792	270.9
[M+Na-2H]-	915.66987	295.2
[M]+	894.69465	309.2
[M]-	894.69575	309.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

895.70248

309.7

[M+Na]+

917.68442

310.9

[M+NH4]+

912.72902

288.7

[M+K]+

933.65836

316.5

[M-H]-

893.68792

270.9

[M+Na-2H]-

915.66987

295.2

[M]+

894.69465

309.2

[M]-

894.69575

309.2

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

Pc(22:2(13z,16z)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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