CID 365706

Nsc633643

Structural Information

Molecular Formula
C28H26ClN5O3
SMILES
COC1=CC=CC(=C1)NC(=O)CC(=O)N2C(CC(=N2)N(CCC#N)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C28H26ClN5O3/c1-37-24-10-5-9-22(17-24)31-27(35)19-28(36)34-25(20-7-3-2-4-8-20)18-26(32-34)33(16-6-15-30)23-13-11-21(29)12-14-23/h2-5,7-14,17,25H,6,16,18-19H2,1H3,(H,31,35)
InChIKey
GLVMVKQHCVTDHW-UHFFFAOYSA-N
Compound name
3-[5-[4-chloro-N-(2-cyanoethyl)anilino]-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.1724 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.17968 228.0
[M+Na]+ 538.16162 234.2
[M-H]- 514.16512 234.9
[M+NH4]+ 533.20622 231.6
[M+K]+ 554.13556 225.5
[M+H-H2O]+ 498.16966 208.8
[M+HCOO]- 560.17060 239.7
[M+CH3COO]- 574.18625 252.6
[M+Na-2H]- 536.14707 224.1
[M]+ 515.17185 225.6
[M]- 515.17295 225.6
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.