CID 4198891

438458-58-3

Structural Information

Molecular Formula
C40H37N3O5
SMILES
CCOC1=CC=C(C=C1)C2=NN(C=C2C3C(=C(NC(=C3C(=O)OCC4=CC=CC=C4)C)C)C(=O)OCC5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C40H37N3O5/c1-4-46-33-22-20-31(21-23-33)38-34(24-43(42-38)32-18-12-7-13-19-32)37-35(39(44)47-25-29-14-8-5-9-15-29)27(2)41-28(3)36(37)40(45)48-26-30-16-10-6-11-17-30/h5-24,37,41H,4,25-26H2,1-3H3
InChIKey
LVIDPRRZFGXNBK-UHFFFAOYSA-N
Compound name
dibenzyl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.2733 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.28058 257.7
[M+Na]+ 662.26252 259.7
[M-H]- 638.26602 270.0
[M+NH4]+ 657.30712 253.1
[M+K]+ 678.23646 252.3
[M+H-H2O]+ 622.27056 241.1
[M+HCOO]- 684.27150 269.5
[M+CH3COO]- 698.28715 260.4
[M+Na-2H]- 660.24797 250.3
[M]+ 639.27275 259.1
[M]- 639.27385 259.1
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.