CID 6476821

Chembl374664

Structural Information

Molecular Formula
C19H14ClN5O6
SMILES
COC\1=C(C(=O)O/C1=C\CN2C=NC3=C2N=CN=C3Cl)OCC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H14ClN5O6/c1-29-15-13(6-7-24-10-23-14-17(20)21-9-22-18(14)24)31-19(26)16(15)30-8-11-2-4-12(5-3-11)25(27)28/h2-6,9-10H,7-8H2,1H3/b13-6-
InChIKey
LPHNHZBSEKDTEG-MLPAPPSSSA-N
Compound name
(5Z)-5-[2-(6-chloropurin-9-yl)ethylidene]-4-methoxy-3-[(4-nitrophenyl)methoxy]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

443.06326 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.07054 201.5
[M+Na]+ 466.05248 210.3
[M-H]- 442.05598 209.2
[M+NH4]+ 461.09708 207.8
[M+K]+ 482.02642 202.0
[M+H-H2O]+ 426.06052 195.2
[M+HCOO]- 488.06146 216.9
[M+CH3COO]- 502.07711 220.0
[M+Na-2H]- 464.03793 204.7
[M]+ 443.06271 208.5
[M]- 443.06381 208.5
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.