PubChemLite - Dinervonoyllecithin (C56H109NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C56H108NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-55(58)62-52-54(53-64-66(60,61)63-51-50-57(3,4)5)65-56(59)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,54H,6-19,24-53H2,1-5H3/p+1/b22-20-,23-21-/t54-/m1/s1

InChIKey

REWNAIYQZZOESC-CGKZWXATSA-O

Compound name

2-[[(2R)-2,3-bis[[(Z)-tetracos-15-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]+	955.79634	327.7
[M+Na]+	977.77828	327.5
[M-H]-	953.78178	317.0
[M+NH4]+	972.82288	336.1
[M+K]+	993.75222	335.6
[M+H-H2O]+	937.78632	311.6
[M+HCOO]-	999.78726	328.4
[M+CH3COO]-	1013.8029	321.7
[M+Na-2H]-	975.76373	301.8
[M]+	954.78851	327.5
[M]-	954.78961	327.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

955.79634

327.7

[M+Na]+

977.77828

327.5

[M-H]-

953.78178

317.0

[M+NH4]+

972.82288

336.1

[M+K]+

993.75222

335.6

[M+H-H2O]+

937.78632

311.6

[M+HCOO]-

999.78726

328.4

[M+CH3COO]-

1013.8029

321.7

[M+Na-2H]-

975.76373

301.8

[M]+

954.78851

327.5

[M]-

954.78961

327.5

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

Dinervonoyllecithin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe