CID 135434567

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

Structural Information

Molecular Formula
C28H22N4O5S
SMILES
C1=CC=C(C=C1)C(C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)NCC4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C28H22N4O5S/c33-23-22(28(36)37)31-25(32-27(23)35)24-20(12-13-38-24)30-26(34)21(18-7-2-1-3-8-18)29-15-16-10-11-17-6-4-5-9-19(17)14-16/h1-14,21,29,33H,15H2,(H,30,34)(H,36,37)(H,31,32,35)
InChIKey
BKOWRBZBBSYTSL-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[[2-(naphthalen-2-ylmethylamino)-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

526.1311 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.13838 217.3
[M+Na]+ 549.12032 222.1
[M-H]- 525.12382 225.3
[M+NH4]+ 544.16492 219.8
[M+K]+ 565.09426 215.2
[M+H-H2O]+ 509.12836 207.4
[M+HCOO]- 571.12930 229.7
[M+CH3COO]- 585.14495 223.0
[M+Na-2H]- 547.10577 218.1
[M]+ 526.13055 218.8
[M]- 526.13165 218.8
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.