CID 13672117

104416-89-9

Structural Information

Molecular Formula
C25H31N5O3
SMILES
CC1=CC(=NC=C1)N2CCN(CC2)CCCN3C(=O)C=C(N3C4=CC=CC=C4C(=O)OC)C
InChI
InChI=1S/C25H31N5O3/c1-19-9-10-26-23(17-19)28-15-13-27(14-16-28)11-6-12-29-24(31)18-20(2)30(29)22-8-5-4-7-21(22)25(32)33-3/h4-5,7-10,17-18H,6,11-16H2,1-3H3
InChIKey
OYNSNVIWZYAUDU-UHFFFAOYSA-N
Compound name
methyl 2-[5-methyl-2-[3-[4-(4-methylpyridin-2-yl)piperazin-1-yl]propyl]-3-oxopyrazol-1-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.24268 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.24996 213.2
[M+Na]+ 472.23190 219.3
[M-H]- 448.23540 219.2
[M+NH4]+ 467.27650 216.4
[M+K]+ 488.20584 212.4
[M+H-H2O]+ 432.23994 199.3
[M+HCOO]- 494.24088 225.5
[M+CH3COO]- 508.25653 233.0
[M+Na-2H]- 470.21735 208.6
[M]+ 449.24213 213.8
[M]- 449.24323 213.8
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.