CID 499971

3-[(e)-amino-(3-amino-5-oxo-1-phenyl-pyrazol-4-ylidene)methyl]-5-methoxy-8-methyl-pyrano[3,2-g]chromene-2,6-dione

Structural Information

Molecular Formula
C24H18N4O6
SMILES
CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C(=N)C4=C(NN(C4=O)C5=CC=CC=C5)N
InChI
InChI=1S/C24H18N4O6/c1-11-8-15(29)18-17(33-11)10-16-13(21(18)32-2)9-14(24(31)34-16)20(25)19-22(26)27-28(23(19)30)12-6-4-3-5-7-12/h3-10,25,27H,26H2,1-2H3
InChIKey
YPEVZKDHVBRPKN-UHFFFAOYSA-N
Compound name
3-(5-amino-3-oxo-2-phenyl-1H-pyrazole-4-carboximidoyl)-5-methoxy-8-methylpyrano[3,2-g]chromene-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.12262 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.12990 212.2
[M+Na]+ 481.11184 224.2
[M-H]- 457.11534 223.5
[M+NH4]+ 476.15644 217.7
[M+K]+ 497.08578 220.3
[M+H-H2O]+ 441.11988 201.6
[M+HCOO]- 503.12082 231.1
[M+CH3COO]- 517.13647 221.9
[M+Na-2H]- 479.09729 214.2
[M]+ 458.12207 218.5
[M]- 458.12317 218.5
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.