CID 5362

Suxibuzone

Structural Information

Molecular Formula
C24H26N2O6
SMILES
CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CCC(=O)O
InChI
InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)
InChIKey
ONWXNHPOAGOMTG-UHFFFAOYSA-N
Compound name
4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

46
References

4121
Patents

438.17908 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.186356 203.0
[M+Na]+ 461.168298 208.0
[M-H]- 437.171804 208.5
[M+NH4]+ 456.212903 211.9
[M+K]+ 477.142238 203.9
[M+H-H2O]+ 421.176340 193.2
[M+HCOO]- 483.177281 218.9
[M+CH3COO]- 497.192931 226.0
[M+Na-2H]- 459.153746 200.2
[M]+ 438.17853142 206.3
[M]- 438.17962858 206.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe