CID 365894

Nsc633975

Structural Information

Molecular Formula
C29H29N5O2
SMILES
CC1=CC=C(C=C1)NC(=O)CC(=O)N2C(CC(=N2)N(CCC#N)C3=CC=CC(=C3)C)C4=CC=CC=C4
InChI
InChI=1S/C29H29N5O2/c1-21-12-14-24(15-13-21)31-28(35)20-29(36)34-26(23-9-4-3-5-10-23)19-27(32-34)33(17-7-16-30)25-11-6-8-22(2)18-25/h3-6,8-15,18,26H,7,17,19-20H2,1-2H3,(H,31,35)
InChIKey
GJKZWIYHBBTBRY-UHFFFAOYSA-N
Compound name
3-[5-[N-(2-cyanoethyl)-3-methylanilino]-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-methylphenyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.23212 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.23940 223.8
[M+Na]+ 502.22134 229.0
[M-H]- 478.22484 230.7
[M+NH4]+ 497.26594 227.9
[M+K]+ 518.19528 220.7
[M+H-H2O]+ 462.22938 204.2
[M+HCOO]- 524.23032 239.0
[M+CH3COO]- 538.24597 250.4
[M+Na-2H]- 500.20679 219.6
[M]+ 479.23157 218.1
[M]- 479.23267 218.1
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.