CID 3017494

Dtxsid70886671

Structural Information

Molecular Formula
C27H22N4O6
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)C(=O)O)C=CC=CC=C3C(=NN(C3=O)C4=CC=C(C=C4)C(=O)O)C
InChI
InChI=1S/C27H22N4O6/c1-16-22(24(32)30(28-16)20-12-8-18(9-13-20)26(34)35)6-4-3-5-7-23-17(2)29-31(25(23)33)21-14-10-19(11-15-21)27(36)37/h3-15,28H,1-2H3,(H,34,35)(H,36,37)
InChIKey
NBEUSCGCFAKPOW-UHFFFAOYSA-N
Compound name
4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

498.15393 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.16121 220.3
[M+Na]+ 521.14315 231.1
[M+NH4]+ 516.18775 220.4
[M+K]+ 537.11709 231.0
[M-H]- 497.14665 220.6
[M+Na-2H]- 519.12860 222.9
[M]+ 498.15338 221.2
[M]- 498.15448 221.2
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

patents stripe