PubChemLite - 132196-28-2 (C44H81NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,43H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/p+1/b10-8-,16-14-,22-20-,25-24-,31-29-/t43-/m1/s1

InChIKey

YHSSHPWVFALMBA-IARQOZKNSA-O

Compound name

2-[[(2R)-3-hexadecoxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]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]+	767.58238	285.4
[M+Na]+	789.56432	288.6
[M-H]-	765.56782	278.7
[M+NH4]+	784.60892	292.3
[M+K]+	805.53826	290.4
[M+H-H2O]+	749.57236	269.7
[M+HCOO]-	811.57330	294.9
[M+CH3COO]-	825.58895	286.7
[M+Na-2H]-	787.54977	264.7
[M]+	766.57455	282.4
[M]-	766.57565	282.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

767.58238

285.4

[M+Na]+

789.56432

288.6

[M-H]-

765.56782

278.7

[M+NH4]+

784.60892

292.3

[M+K]+

805.53826

290.4

[M+H-H2O]+

749.57236

269.7

[M+HCOO]-

811.57330

294.9

[M+CH3COO]-

825.58895

286.7

[M+Na-2H]-

787.54977

264.7

[M]+

766.57455

282.4

[M]-

766.57565

282.4

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

132196-28-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe