CID 5759202

N-[(z)-1-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1h-pyrazol-4-yl)amino]carbonyl}-2-(3-nitrophenyl)ethenyl]-4-methylbenzamide

Structural Information

Molecular Formula
C28H25N5O5
SMILES
CC1=CC=C(C=C1)C(=O)N/C(=C\C2=CC(=CC=C2)[N+](=O)[O-])/C(=O)NC3=C(N(N(C3=O)C4=CC=CC=C4)C)C
InChI
InChI=1S/C28H25N5O5/c1-18-12-14-21(15-13-18)26(34)29-24(17-20-8-7-11-23(16-20)33(37)38)27(35)30-25-19(2)31(3)32(28(25)36)22-9-5-4-6-10-22/h4-17H,1-3H3,(H,29,34)(H,30,35)/b24-17-
InChIKey
ANDAUUPUJPYWPF-ULJHMMPZSA-N
Compound name
N-[(Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.18558 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.19286 221.9
[M+Na]+ 534.17480 224.5
[M-H]- 510.17830 232.7
[M+NH4]+ 529.21940 224.5
[M+K]+ 550.14874 215.1
[M+H-H2O]+ 494.18284 213.9
[M+HCOO]- 556.18378 242.7
[M+CH3COO]- 570.19943 242.6
[M+Na-2H]- 532.16025 221.7
[M]+ 511.18503 220.6
[M]- 511.18613 220.6
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.