CID 54708

81217-00-7

Structural Information

Molecular Formula
C24H28N4O3
SMILES
CCCCC(C(=O)NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C24H28N4O3/c1-4-5-16-20(25-22(29)18-12-8-6-9-13-18)23(30)26-21-17(2)27(3)28(24(21)31)19-14-10-7-11-15-19/h6-15,20H,4-5,16H2,1-3H3,(H,25,29)(H,26,30)
InChIKey
KDSXVPRRXNBCTH-UHFFFAOYSA-N
Compound name
N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxohexan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.21616 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.22344 203.5
[M+Na]+ 443.20538 208.1
[M-H]- 419.20888 210.9
[M+NH4]+ 438.24998 211.7
[M+K]+ 459.17932 203.2
[M+H-H2O]+ 403.21342 192.5
[M+HCOO]- 465.21436 224.1
[M+CH3COO]- 479.23001 233.0
[M+Na-2H]- 441.19083 201.3
[M]+ 420.21561 205.6
[M]- 420.21671 205.6
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.