CID 499969

3-[amino(3,5-diaminopyrazol-4-ylidene)methyl]-5-methoxy-8-methylpyrano[3,2-g]chromene-2,6-dione

Structural Information

Molecular Formula
C18H15N5O5
SMILES
CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C(=N)C4=C(NN=C4N)N
InChI
InChI=1S/C18H15N5O5/c1-6-3-9(24)12-11(27-6)5-10-7(15(12)26-2)4-8(18(25)28-10)14(19)13-16(20)22-23-17(13)21/h3-5,19H,1-2H3,(H5,20,21,22,23)
InChIKey
OVUULWSRMPYWII-UHFFFAOYSA-N
Compound name
3-(3,5-diamino-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

381.10733 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.11461 192.4
[M+Na]+ 404.09655 204.6
[M-H]- 380.10005 200.3
[M+NH4]+ 399.14115 201.2
[M+K]+ 420.07049 201.2
[M+H-H2O]+ 364.10459 183.4
[M+HCOO]- 426.10553 212.6
[M+CH3COO]- 440.12118 203.1
[M+Na-2H]- 402.08200 195.8
[M]+ 381.10678 196.9
[M]- 381.10788 196.9
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.