PubChemLite - Pc(22:1(13z)/18:3(6z,9z,12z)) (C48H89NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h15,17,20-22,26,31,33,46H,6-14,16,18-19,23-25,27-30,32,34-45H2,1-5H3/p+1/b17-15-,22-20-,26-21-,33-31-/t46-/m1/s1

InChIKey

BUYWHDOUDGEIHW-YEHISXKXSA-O

Compound name

2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]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]+	839.63985	298.2
[M+Na]+	861.62179	300.1
[M+NH4]+	856.66639	276.0
[M+K]+	877.59573	306.0
[M-H]-	837.62529	259.4
[M+Na-2H]-	859.60724	284.9
[M]+	838.63202	298.1
[M]-	838.63312	298.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

839.63985

298.2

[M+Na]+

861.62179

300.1

[M+NH4]+

856.66639

276.0

[M+K]+

877.59573

306.0

[M-H]-

837.62529

259.4

[M+Na-2H]-

859.60724

284.9

[M]+

838.63202

298.1

[M]-

838.63312

298.1

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

Pc(22:1(13z)/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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