PubChemLite - Chembl1179335 (C27H41F13NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)O[C@H](CC(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C[N+](C)(C)C

InChI

InChI=1S/C27H41F13NO4/c1-5-6-7-8-9-10-11-12-13-14-20(42)45-19(18-41(2,3)4)17-21(43)44-16-15-22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40/h19H,5-18H2,1-4H3/q+1/t19-/m1/s1

InChIKey

LJZBJFNOTQGEAC-LJQANCHMSA-N

Compound name

[(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-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]+	691.29008	240.7
[M+Na]+	713.27202	245.8
[M-H]-	689.27552	249.0
[M+NH4]+	708.31662	254.7
[M+K]+	729.24596	255.3
[M+H-H2O]+	673.28006	227.1
[M+HCOO]-	735.28100	253.1
[M+CH3COO]-	749.29665	268.9
[M+Na-2H]-	711.25747	231.8
[M]+	690.28225	237.8
[M]-	690.28335	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.29008

240.7

[M+Na]+

713.27202

245.8

[M-H]-

689.27552

249.0

[M+NH4]+

708.31662

254.7

[M+K]+

729.24596

255.3

[M+H-H2O]+

673.28006

227.1

[M+HCOO]-

735.28100

253.1

[M+CH3COO]-

749.29665

268.9

[M+Na-2H]-

711.25747

231.8

[M]+

690.28225

237.8

[M]-

690.28335

237.8

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

Chembl1179335

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe