CID 135434456

2-[3-[(2-benzyloxy-1-phenyl-ethyl)carbamoylamino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C25H22N4O6S
SMILES
C1=CC=C(C=C1)COCC(C2=CC=CC=C2)NC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C25H22N4O6S/c30-20-19(24(32)33)28-22(29-23(20)31)21-17(11-12-36-21)26-25(34)27-18(16-9-5-2-6-10-16)14-35-13-15-7-3-1-4-8-15/h1-12,18,30H,13-14H2,(H,32,33)(H2,26,27,34)(H,28,29,31)
InChIKey
APKRONDKCMFDPP-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.126 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.13328 212.5
[M+Na]+ 529.11522 215.4
[M-H]- 505.11872 219.2
[M+NH4]+ 524.15982 214.6
[M+K]+ 545.08916 209.8
[M+H-H2O]+ 489.12326 202.3
[M+HCOO]- 551.12420 225.2
[M+CH3COO]- 565.13985 236.4
[M+Na-2H]- 527.10067 211.3
[M]+ 506.12545 213.4
[M]- 506.12655 213.4
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.