CID 135434532

5,6-dihydroxy-2-(3-{2-phenyl-2-[(8-quinolylmethyl)amino]acetylamino}(2-thienyl))pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C27H21N5O5S
SMILES
C1=CC=C(C=C1)C(C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)NCC4=CC=CC5=C4N=CC=C5
InChI
InChI=1S/C27H21N5O5S/c33-22-21(27(36)37)31-24(32-26(22)35)23-18(11-13-38-23)30-25(34)20(16-6-2-1-3-7-16)29-14-17-9-4-8-15-10-5-12-28-19(15)17/h1-13,20,29,33H,14H2,(H,30,34)(H,36,37)(H,31,32,35)
InChIKey
OGUUNCWVTYJPOZ-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[[2-phenyl-2-(quinolin-8-ylmethylamino)acetyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.12634 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.13362 215.7
[M+Na]+ 550.11556 220.9
[M-H]- 526.11906 222.7
[M+NH4]+ 545.16016 216.8
[M+K]+ 566.08950 213.8
[M+H-H2O]+ 510.12360 205.6
[M+HCOO]- 572.12454 227.2
[M+CH3COO]- 586.14019 221.2
[M+Na-2H]- 548.10101 217.3
[M]+ 527.12579 217.3
[M]- 527.12689 217.3
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.