CID 163300

Trecetilide fumarate

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
1
Annotation Hits

3
References

180
Patents

416.2509 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.25818 202.0
[M+Na]+ 439.24012 203.5
[M-H]- 415.24362 202.3
[M+NH4]+ 434.28472 212.0
[M+K]+ 455.21406 199.6
[M+H-H2O]+ 399.24816 193.0
[M+HCOO]- 461.24910 213.9
[M+CH3COO]- 475.26475 231.5
[M+Na-2H]- 437.22557 200.9
[M]+ 416.25035 206.5
[M]- 416.25145 206.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe