CID 54711

81217-03-0

Structural Information

Molecular Formula
C23H22N4O4
SMILES
CCC(C(=O)NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C)N3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C23H22N4O4/c1-4-18(26-21(29)16-12-8-9-13-17(16)22(26)30)20(28)24-19-14(2)25(3)27(23(19)31)15-10-6-5-7-11-15/h5-13,18H,4H2,1-3H3,(H,24,28)
InChIKey
ZCSBLODOKMSEQP-UHFFFAOYSA-N
Compound name
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.1641 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.17138 200.0
[M+Na]+ 441.15332 208.8
[M-H]- 417.15682 208.6
[M+NH4]+ 436.19792 210.5
[M+K]+ 457.12726 203.5
[M+H-H2O]+ 401.16136 190.6
[M+HCOO]- 463.16230 218.8
[M+CH3COO]- 477.17795 230.9
[M+Na-2H]- 439.13877 195.8
[M]+ 418.16355 203.8
[M]- 418.16465 203.8
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.