CID 135434481

5,6-dihydroxy-2-[3-(4-phenylbutanoylamino)(2-thienyl)]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H17N3O5S
SMILES
C1=CC=C(C=C1)CCCC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H17N3O5S/c23-13(8-4-7-11-5-2-1-3-6-11)20-12-9-10-28-16(12)17-21-14(19(26)27)15(24)18(25)22-17/h1-3,5-6,9-10,24H,4,7-8H2,(H,20,23)(H,26,27)(H,21,22,25)
InChIKey
BNARJSSQVROHQZ-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-(4-phenylbutanoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.0889 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.09618 190.3
[M+Na]+ 422.07812 196.6
[M-H]- 398.08162 194.4
[M+NH4]+ 417.12272 198.1
[M+K]+ 438.05206 190.2
[M+H-H2O]+ 382.08616 181.7
[M+HCOO]- 444.08710 203.5
[M+CH3COO]- 458.10275 214.3
[M+Na-2H]- 420.06357 188.3
[M]+ 399.08835 191.7
[M]- 399.08945 191.7
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.