CID 54068187

Schembl12270482

Structural Information

Molecular Formula
C25H20N4O6
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)C(=O)O)C=CC=C3C(=NN(C3=O)C4=CC=C(C=C4)C(=O)O)C
InChI
InChI=1S/C25H20N4O6/c1-14-20(22(30)28(26-14)18-10-6-16(7-11-18)24(32)33)4-3-5-21-15(2)27-29(23(21)31)19-12-8-17(9-13-19)25(34)35/h3-13,26H,1-2H3,(H,32,33)(H,34,35)
InChIKey
ISVDCBGJOLDXGJ-UHFFFAOYSA-N
Compound name
4-[4-[3-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

56
Patents

472.13828 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.14556 210.6
[M+Na]+ 495.12750 218.6
[M-H]- 471.13100 216.9
[M+NH4]+ 490.17210 214.3
[M+K]+ 511.10144 211.2
[M+H-H2O]+ 455.13554 200.9
[M+HCOO]- 517.13648 224.1
[M+CH3COO]- 531.15213 230.6
[M+Na-2H]- 493.11295 202.7
[M]+ 472.13773 211.2
[M]- 472.13883 211.2
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.