CID 365898

Nsc633979

Structural Information

Molecular Formula
C29H29N5O3
SMILES
CC1=CC=CC=C1N(CCC#N)C2=NN(C(C2)C3=CC=CC=C3)C(=O)CC(=O)NC4=CC(=CC=C4)OC
InChI
InChI=1S/C29H29N5O3/c1-21-10-6-7-15-25(21)33(17-9-16-30)27-19-26(22-11-4-3-5-12-22)34(32-27)29(36)20-28(35)31-23-13-8-14-24(18-23)37-2/h3-8,10-15,18,26H,9,17,19-20H2,1-2H3,(H,31,35)
InChIKey
KEDIHXWCIDGABT-UHFFFAOYSA-N
Compound name
3-[5-[N-(2-cyanoethyl)-2-methylanilino]-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

495.22705 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.23433 225.4
[M+Na]+ 518.21627 230.2
[M-H]- 494.21977 232.2
[M+NH4]+ 513.26087 228.7
[M+K]+ 534.19021 222.7
[M+H-H2O]+ 478.22431 205.6
[M+HCOO]- 540.22525 240.7
[M+CH3COO]- 554.24090 252.3
[M+Na-2H]- 516.20172 221.4
[M]+ 495.22650 220.8
[M]- 495.22760 220.8
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.