CID 499970

3-[(e)-amino-(3-amino-5-imino-1-phenyl-pyrazol-4-ylidene)methyl]-2-imino-5-methoxy-8-methyl-pyrano[3,2-g]chromen-6-one

Structural Information

Molecular Formula
C24H20N6O4
SMILES
CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=C(C(=N)O3)C(=N)C4=C(N(N=C4N)C5=CC=CC=C5)N
InChI
InChI=1S/C24H20N6O4/c1-11-8-15(31)18-17(33-11)10-16-13(21(18)32-2)9-14(24(28)34-16)20(25)19-22(26)29-30(23(19)27)12-6-4-3-5-7-12/h3-10,25,28H,27H2,1-2H3,(H2,26,29)
InChIKey
SWLBOIVGJDYHFW-UHFFFAOYSA-N
Compound name
3-(3,5-diamino-1-phenylpyrazole-4-carboximidoyl)-2-imino-5-methoxy-8-methylpyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.1546 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.16188 216.0
[M+Na]+ 479.14382 227.2
[M-H]- 455.14732 228.0
[M+NH4]+ 474.18842 221.7
[M+K]+ 495.11776 222.8
[M+H-H2O]+ 439.15186 205.0
[M+HCOO]- 501.15280 237.3
[M+CH3COO]- 515.16845 225.2
[M+Na-2H]- 477.12927 218.6
[M]+ 456.15405 220.0
[M]- 456.15515 220.0
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.