CID 135434539

5,6-dihydroxy-2-[3-(2-{[(4-methoxyphenyl)methyl]amino}-2-phenylacetylamino)(2-thienyl)]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C25H22N4O6S
SMILES
COC1=CC=C(C=C1)CNC(C2=CC=CC=C2)C(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C25H22N4O6S/c1-35-16-9-7-14(8-10-16)13-26-18(15-5-3-2-4-6-15)23(31)27-17-11-12-36-21(17)22-28-19(25(33)34)20(30)24(32)29-22/h2-12,18,26,30H,13H2,1H3,(H,27,31)(H,33,34)(H,28,29,32)
InChIKey
URQUTJQSWRAGAD-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[[2-[(4-methoxyphenyl)methylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.126 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.133276 213.5
[M+Na]+ 529.115218 217.1
[M-H]- 505.118724 220.5
[M+NH4]+ 524.159823 215.8
[M+K]+ 545.089158 211.5
[M+H-H2O]+ 489.123260 203.4
[M+HCOO]- 551.124201 226.1
[M+CH3COO]- 565.139851 238.4
[M+Na-2H]- 527.100666 211.5
[M]+ 506.12545142 215.0
[M]- 506.12654858 215.0
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.