PubChemLite - 56391-93-6 (C44H85NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\CCCCCCCCC

InChI

InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22-25,42H,6-21,26-41H2,1-5H3/p+1/b24-22-,25-23-/t42-/m1/s1

InChIKey

GSBQNXGZJSUFQJ-SDDSAGJCSA-O

Compound name

2-[[(2R)-2,3-bis[[(Z)-octadec-8-enoyl]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]+	787.60854	291.4
[M+Na]+	809.59048	293.4
[M-H]-	785.59398	285.2
[M+NH4]+	804.63508	299.9
[M+K]+	825.56442	296.5
[M+H-H2O]+	769.59852	276.3
[M+HCOO]-	831.59946	296.6
[M+CH3COO]-	845.61511	291.4
[M+Na-2H]-	807.57593	269.9
[M]+	786.60071	289.7
[M]-	786.60181	289.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.60854

291.4

[M+Na]+

809.59048

293.4

[M-H]-

785.59398

285.2

[M+NH4]+

804.63508

299.9

[M+K]+

825.56442

296.5

[M+H-H2O]+

769.59852

276.3

[M+HCOO]-

831.59946

296.6

[M+CH3COO]-

845.61511

291.4

[M+Na-2H]-

807.57593

269.9

[M]+

786.60071

289.7

[M]-

786.60181

289.7

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

56391-93-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe