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]+ 507.13328 213.5
[M+Na]+ 529.11522 217.1
[M-H]- 505.11872 220.5
[M+NH4]+ 524.15982 215.8
[M+K]+ 545.08916 211.5
[M+H-H2O]+ 489.12326 203.4
[M+HCOO]- 551.12420 226.1
[M+CH3COO]- 565.13985 238.4
[M+Na-2H]- 527.10067 211.5
[M]+ 506.12545 215.0
[M]- 506.12655 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.