CID 54711783

2-thiophenecarboxamide, 5-(2,2-dimethyl-1-oxopropyl)-3,4-dihydroxy-n-[2-(4-methoxyphenyl)ethyl]-

Structural Information

Molecular Formula
C19H23NO5S
SMILES
CC(C)(C)C(=O)C1=C(C(=C(S1)C(=O)NCCC2=CC=C(C=C2)OC)O)O
InChI
InChI=1S/C19H23NO5S/c1-19(2,3)17(23)15-13(21)14(22)16(26-15)18(24)20-10-9-11-5-7-12(25-4)8-6-11/h5-8,21-22H,9-10H2,1-4H3,(H,20,24)
InChIKey
QKNAVCUJLTUGLA-UHFFFAOYSA-N
Compound name
5-(2,2-dimethylpropanoyl)-3,4-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.1297 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.13698 189.6
[M+Na]+ 400.11892 195.2
[M-H]- 376.12242 194.0
[M+NH4]+ 395.16352 202.4
[M+K]+ 416.09286 191.5
[M+H-H2O]+ 360.12696 183.2
[M+HCOO]- 422.12790 203.6
[M+CH3COO]- 436.14355 215.1
[M+Na-2H]- 398.10437 186.6
[M]+ 377.12915 194.5
[M]- 377.13025 194.5
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

No patent data available for this compound.