CID 390886

Nsc688997

Structural Information

Molecular Formula
C33H30N4O2
SMILES
CC1=CC(=C(C=C1)C2=C(C(=NN2C3=CC=CC=C3)C)C4=NN(C(C4)C5=CC=C(C=C5)OC)C6=CC=CC=C6)O
InChI
InChI=1S/C33H30N4O2/c1-22-14-19-28(31(38)20-22)33-32(23(2)34-37(33)26-12-8-5-9-13-26)29-21-30(24-15-17-27(39-3)18-16-24)36(35-29)25-10-6-4-7-11-25/h4-20,30,38H,21H2,1-3H3
InChIKey
CBMCEBBIEASKKH-UHFFFAOYSA-N
Compound name
2-[4-[3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-5-methyl-2-phenylpyrazol-3-yl]-5-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.2369 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.24418 228.0
[M+Na]+ 537.22612 235.4
[M-H]- 513.22962 241.4
[M+NH4]+ 532.27072 230.6
[M+K]+ 553.20006 226.0
[M+H-H2O]+ 497.23416 213.8
[M+HCOO]- 559.23510 243.5
[M+CH3COO]- 573.25075 234.6
[M+Na-2H]- 535.21157 221.3
[M]+ 514.23635 228.6
[M]- 514.23745 228.6
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.