CID 369709

Nsc641756

Structural Information

Molecular Formula
C32H25N5O4
SMILES
CC1=CC=C(C=C1)NC(=O)CC(=O)N2C(=C(C(=N2)C3=CC=CC=C3)N=NC4=CC=CC=C4C(=O)O)C5=CC=CC=C5
InChI
InChI=1S/C32H25N5O4/c1-21-16-18-24(19-17-21)33-27(38)20-28(39)37-31(23-12-6-3-7-13-23)30(29(36-37)22-10-4-2-5-11-22)35-34-26-15-9-8-14-25(26)32(40)41/h2-19H,20H2,1H3,(H,33,38)(H,40,41)
InChIKey
MTJOFYQFUWLWLQ-UHFFFAOYSA-N
Compound name
2-[[1-[3-(4-methylanilino)-3-oxopropanoyl]-3,5-diphenylpyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.1907 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.19798 229.8
[M+Na]+ 566.17992 232.9
[M-H]- 542.18342 244.2
[M+NH4]+ 561.22452 231.5
[M+K]+ 582.15386 227.4
[M+H-H2O]+ 526.18796 215.5
[M+HCOO]- 588.18890 252.0
[M+CH3COO]- 602.20455 236.1
[M+Na-2H]- 564.16537 229.2
[M]+ 543.19015 230.8
[M]- 543.19125 230.8
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.