PubChemLite - Chembl1183593 (C28H47F9NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(=O)O[C@H](CC(=O)OCCCCCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C[N+](C)(C)C

InChI

InChI=1S/C28H47F9NO4/c1-5-6-7-8-9-10-11-14-17-23(39)42-22(21-38(2,3)4)20-24(40)41-19-16-13-12-15-18-25(29,30)26(31,32)27(33,34)28(35,36)37/h22H,5-21H2,1-4H3/q+1/t22-/m1/s1

InChIKey

MIIHCUFGIHMMNR-JOCHJYFZSA-N

Compound name

trimethyl-[(2R)-4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)-4-oxo-2-undecanoyloxybutyl]azanium

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]+	633.34338	238.5
[M+Na]+	655.32532	244.5
[M-H]-	631.32882	242.3
[M+NH4]+	650.36992	250.2
[M+K]+	671.29926	250.6
[M+H-H2O]+	615.33336	227.5
[M+HCOO]-	677.33430	250.2
[M+CH3COO]-	691.34995	262.7
[M+Na-2H]-	653.31077	228.1
[M]+	632.33555	235.6
[M]-	632.33665	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.34338

238.5

[M+Na]+

655.32532

244.5

[M-H]-

631.32882

242.3

[M+NH4]+

650.36992

250.2

[M+K]+

671.29926

250.6

[M+H-H2O]+

615.33336

227.5

[M+HCOO]-

677.33430

250.2

[M+CH3COO]-

691.34995

262.7

[M+Na-2H]-

653.31077

228.1

[M]+

632.33555

235.6

[M]-

632.33665

235.6

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

Chembl1183593

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe