PubChemLite - Azelaoyl paf (C33H67NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O

InChI

InChI=1S/C33H66NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-17-18-21-24-32(35)36/h31H,5-30H2,1-4H3,(H-,35,36,38,39)/p+1/t31-/m1/s1

InChIKey

ZDFOCDTXDPKJKA-WJOKGBTCSA-O

Compound name

2-[[(2R)-2-(8-carboxyoctanoyloxy)-3-hexadecoxypropoxy]-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]+	653.46258	260.0
[M+Na]+	675.44452	261.2
[M-H]-	651.44802	256.3
[M+NH4]+	670.48912	266.5
[M+K]+	691.41846	260.7
[M+H-H2O]+	635.45256	244.9
[M+HCOO]-	697.45350	266.0
[M+CH3COO]-	711.46915	264.7
[M+Na-2H]-	673.42997	240.9
[M]+	652.45475	257.4
[M]-	652.45585	257.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.46258

260.0

[M+Na]+

675.44452

261.2

[M-H]-

651.44802

256.3

[M+NH4]+

670.48912

266.5

[M+K]+

691.41846

260.7

[M+H-H2O]+

635.45256

244.9

[M+HCOO]-

697.45350

266.0

[M+CH3COO]-

711.46915

264.7

[M+Na-2H]-

673.42997

240.9

[M]+

652.45475

257.4

[M]-

652.45585

257.4

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

Azelaoyl paf

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe