CID 5174475

618439-50-2

Structural Information

Molecular Formula
C31H38N4O4
SMILES
CCCCCCOC1=CC=C(C=C1)C2=NN(C=C2C3C(=C(NC(=O)N3)C)C(=O)OCC(C)C)C4=CC=CC=C4
InChI
InChI=1S/C31H38N4O4/c1-5-6-7-11-18-38-25-16-14-23(15-17-25)28-26(19-35(34-28)24-12-9-8-10-13-24)29-27(22(4)32-31(37)33-29)30(36)39-20-21(2)3/h8-10,12-17,19,21,29H,5-7,11,18,20H2,1-4H3,(H2,32,33,37)
InChIKey
PVAPQVVZHMARSL-UHFFFAOYSA-N
Compound name
2-methylpropyl 4-[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.2893 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.29658 233.4
[M+Na]+ 553.27852 236.1
[M-H]- 529.28202 237.7
[M+NH4]+ 548.32312 233.1
[M+K]+ 569.25246 228.5
[M+H-H2O]+ 513.28656 220.1
[M+HCOO]- 575.28750 242.8
[M+CH3COO]- 589.30315 245.5
[M+Na-2H]- 551.26397 225.7
[M]+ 530.28875 234.2
[M]- 530.28985 234.2
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.