PubChemLite - Pc(18:1(11z)/20:3(5z,8z,11z)) (C46H85NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17,19-20,22,25,27,31,33,44H,6-16,18,21,23-24,26,28-30,32,34-43H2,1-5H3/p+1/b19-17-,22-20-,27-25-,33-31-/t44-/m1/s1

InChIKey

GUKWLDDRYZDHHJ-QQZUSIKJSA-O

Compound name

2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]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]+	811.60854	292.2
[M+Na]+	833.59048	294.5
[M+NH4]+	828.63508	269.6
[M+K]+	849.56442	300.6
[M-H]-	809.59398	286.6
[M+Na-2H]-	831.57593	279.5
[M]+	810.60071	292.3
[M]-	810.60181	292.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

811.60854

292.2

[M+Na]+

833.59048

294.5

[M+NH4]+

828.63508

269.6

[M+K]+

849.56442

300.6

[M-H]-

809.59398

286.6

[M+Na-2H]-

831.57593

279.5

[M]+

810.60071

292.3

[M]-

810.60181

292.3

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

Pc(18:1(11z)/20:3(5z,8z,11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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