CID 135434467

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

Structural Information

Molecular Formula
C23H18N4O5S
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)NC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C23H18N4O5S/c28-18-17(22(30)31)25-20(27-21(18)29)19-15(11-12-33-19)24-23(32)26-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,16,28H,(H,30,31)(H2,24,26,32)(H,25,27,29)
InChIKey
KWUBBCBXQPDQEG-UHFFFAOYSA-N
Compound name
2-[3-(benzhydrylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.0998 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.10708 202.9
[M+Na]+ 485.08902 207.3
[M-H]- 461.09252 210.0
[M+NH4]+ 480.13362 207.1
[M+K]+ 501.06296 201.0
[M+H-H2O]+ 445.09706 193.3
[M+HCOO]- 507.09800 216.1
[M+CH3COO]- 521.11365 209.5
[M+Na-2H]- 483.07447 202.1
[M]+ 462.09925 202.0
[M]- 462.10035 202.0
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.