CID 4200750

Akos024432714

Structural Information

Molecular Formula
C36H36N2O8
SMILES
CCOC(=O)C1=C(N(N=C1C(=O)OCC)C(C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC)C(=O)OCC)C4=CC=CC=C4
InChI
InChI=1S/C36H36N2O8/c1-5-43-33(39)28(27(24-18-12-9-13-19-24)25-20-14-10-15-21-25)32(36(42)46-8-4)38-31(26-22-16-11-17-23-26)29(34(40)44-6-2)30(37-38)35(41)45-7-3/h9-23,32H,5-8H2,1-4H3
InChIKey
GKWYGZYMKPGMFR-UHFFFAOYSA-N
Compound name
diethyl 1-(1-ethoxy-3-ethoxycarbonyl-1-oxo-4,4-diphenylbut-3-en-2-yl)-5-phenylpyrazole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.2472 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.25448 247.8
[M+Na]+ 647.23642 246.6
[M-H]- 623.23992 256.6
[M+NH4]+ 642.28102 245.9
[M+K]+ 663.21036 245.1
[M+H-H2O]+ 607.24446 235.0
[M+HCOO]- 669.24540 260.3
[M+CH3COO]- 683.26105 261.9
[M+Na-2H]- 645.22187 238.6
[M]+ 624.24665 254.5
[M]- 624.24775 254.5
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.