CID 4340577

2-{[2-(2-fluorophenoxy)propanoyl]amino}-n-(2-furylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Structural Information

Molecular Formula
C23H23FN2O4S
SMILES
CC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)NCC3=CC=CO3)OC4=CC=CC=C4F
InChI
InChI=1S/C23H23FN2O4S/c1-14(30-18-10-4-3-9-17(18)24)21(27)26-23-20(16-8-2-5-11-19(16)31-23)22(28)25-13-15-7-6-12-29-15/h3-4,6-7,9-10,12,14H,2,5,8,11,13H2,1H3,(H,25,28)(H,26,27)
InChIKey
OGJXUSXXTLNUJC-UHFFFAOYSA-N
Compound name
2-[2-(2-fluorophenoxy)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.13626 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.14354 203.9
[M+Na]+ 465.12548 208.6
[M-H]- 441.12898 214.1
[M+NH4]+ 460.17008 215.9
[M+K]+ 481.09942 205.5
[M+H-H2O]+ 425.13352 196.1
[M+HCOO]- 487.13446 220.0
[M+CH3COO]- 501.15011 230.6
[M+Na-2H]- 463.11093 201.1
[M]+ 442.13571 207.2
[M]- 442.13681 207.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.