CID 11581936

Mardepodect

Structural Information

Molecular Formula
C25H20N4O
SMILES
CN1C=C(C(=N1)C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)C5=CC=NC=C5
InChI
InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
InChIKey
AZEXWHKOMMASPA-UHFFFAOYSA-N
Compound name
2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

62
References

478
Patents

392.1637 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.17098 197.5
[M+Na]+ 415.15292 207.2
[M-H]- 391.15642 206.2
[M+NH4]+ 410.19752 205.0
[M+K]+ 431.12686 198.2
[M+H-H2O]+ 375.16096 183.6
[M+HCOO]- 437.16190 216.4
[M+CH3COO]- 451.17755 206.6
[M+Na-2H]- 413.13837 201.7
[M]+ 392.16315 199.9
[M]- 392.16425 199.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe