PubChemLite - Pc(14:1(9z)/22:1(13z)) (C44H85NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h13,15,19-20,42H,6-12,14,16-18,21-41H2,1-5H3/p+1/b15-13-,20-19-/t42-/m1/s1

InChIKey

CGXBWJDAGMQUFG-MHJIJCEHSA-O

Compound name

2-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-tetradec-9-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]+	787.60854	290.2
[M+Na]+	809.59048	292.4
[M+NH4]+	804.63508	267.2
[M+K]+	825.56442	297.7
[M-H]-	785.59398	284.4
[M+Na-2H]-	807.57593	277.6
[M]+	786.60071	290.2
[M]-	786.60181	290.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.60854

290.2

[M+Na]+

809.59048

292.4

[M+NH4]+

804.63508

267.2

[M+K]+

825.56442

297.7

[M-H]-

785.59398

284.4

[M+Na-2H]-

807.57593

277.6

[M]+

786.60071

290.2

[M]-

786.60181

290.2

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

Pc(14:1(9z)/22:1(13z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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