CID 54711784

2-thiophenecarboxamide, 5-(2,2-dimethyl-1-oxopropyl)-3,4-dihydroxy-n-(3-phenylpropyl)-

Structural Information

Molecular Formula
C19H23NO4S
SMILES
CC(C)(C)C(=O)C1=C(C(=C(S1)C(=O)NCCCC2=CC=CC=C2)O)O
InChI
InChI=1S/C19H23NO4S/c1-19(2,3)17(23)15-13(21)14(22)16(25-15)18(24)20-11-7-10-12-8-5-4-6-9-12/h4-6,8-9,21-22H,7,10-11H2,1-3H3,(H,20,24)
InChIKey
FLPGPTWWFGMINA-UHFFFAOYSA-N
Compound name
5-(2,2-dimethylpropanoyl)-3,4-dihydroxy-N-(3-phenylpropyl)thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.13477 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14205 187.2
[M+Na]+ 384.12399 192.3
[M-H]- 360.12749 191.3
[M+NH4]+ 379.16859 200.5
[M+K]+ 400.09793 187.8
[M+H-H2O]+ 344.13203 180.7
[M+HCOO]- 406.13297 201.0
[M+CH3COO]- 420.14862 211.6
[M+Na-2H]- 382.10944 184.4
[M]+ 361.13422 190.3
[M]- 361.13532 190.3
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.