CID 3705445

618410-85-8

Structural Information

Molecular Formula
C27H28N4O4
SMILES
CC1CC2=C(O1)C=CC(=C2)C3=NN(C=C3C4C(=C(NC(=O)N4)C)C(=O)OC(C)C)C5=CC=CC=C5
InChI
InChI=1S/C27H28N4O4/c1-15(2)34-26(32)23-17(4)28-27(33)29-25(23)21-14-31(20-8-6-5-7-9-20)30-24(21)18-10-11-22-19(13-18)12-16(3)35-22/h5-11,13-16,25H,12H2,1-4H3,(H2,28,29,33)
InChIKey
QTIFYGQOEGZFJN-UHFFFAOYSA-N
Compound name
propan-2-yl 6-methyl-4-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.21106 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.21834 216.2
[M+Na]+ 495.20028 222.0
[M-H]- 471.20378 223.7
[M+NH4]+ 490.24488 220.0
[M+K]+ 511.17422 216.2
[M+H-H2O]+ 455.20832 205.7
[M+HCOO]- 517.20926 225.3
[M+CH3COO]- 531.22491 222.4
[M+Na-2H]- 493.18573 208.4
[M]+ 472.21051 215.4
[M]- 472.21161 215.4
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.