CID 135434564

2-(3-{2-[((2e)-3-phenylprop-2-enyl)amino]-2-phenylacetylamino}(2-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C26H22N4O5S
SMILES
C1=CC=C(C=C1)/C=C/CNC(C2=CC=CC=C2)C(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C26H22N4O5S/c31-21-20(26(34)35)29-23(30-25(21)33)22-18(13-15-36-22)28-24(32)19(17-11-5-2-6-12-17)27-14-7-10-16-8-3-1-4-9-16/h1-13,15,19,27,31H,14H2,(H,28,32)(H,34,35)(H,29,30,33)/b10-7+
InChIKey
JXLCZRFDKSYBDP-JXMROGBWSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[[2-phenyl-2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.1311 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.13838 214.5
[M+Na]+ 525.12032 217.8
[M-H]- 501.12382 221.1
[M+NH4]+ 520.16492 216.9
[M+K]+ 541.09426 210.4
[M+H-H2O]+ 485.12836 204.4
[M+HCOO]- 547.12930 226.9
[M+CH3COO]- 561.14495 236.3
[M+Na-2H]- 523.10577 212.4
[M]+ 502.13055 213.8
[M]- 502.13165 213.8
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.