CID 163300

Trecetilide

Structural Information

Molecular Formula

C₂₁H₃₇FN₂O₃S

SMILES

CCN(CCCCCC(C)(C)F)CCC[C@@H](C1=CC=C(C=C1)NS(=O)(=O)C)O

InChI

InChI=1S/C21H37FN2O3S/c1-5-24(16-8-6-7-15-21(2,3)22)17-9-10-20(25)18-11-13-19(14-12-18)23-28(4,26)27/h11-14,20,23,25H,5-10,15-17H2,1-4H3/t20-/m0/s1

InChIKey

RPQUKWBLAHJOPX-FQEVSTJZSA-N

Compound name

N-[4-[(1S)-4-[ethyl-(6-fluoro-6-methylheptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 328
Patents: 416.2509 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

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]+	417.258176	202.0
[M+Na]+	439.240118	203.5
[M-H]-	415.243624	202.3
[M+NH4]+	434.284723	212.0
[M+K]+	455.214058	199.6
[M+H-H2O]+	399.248160	193.0
[M+HCOO]-	461.249101	213.9
[M+CH3COO]-	475.264751	231.5
[M+Na-2H]-	437.225566	200.9
[M]+	416.25035142	206.5
[M]-	416.25144858	206.5

Literature stripe

literature stripe

Patent stripe

patents stripe