CID 131752718

7-chloro-6-demethylcepharadione b

Structural Information

Molecular Formula
C18H12ClNO4
SMILES
COC1=C(C2=C3C(=C1)C(=O)C(=O)NC3=C(C4=CC=CC=C42)Cl)OC
InChI
InChI=1S/C18H12ClNO4/c1-23-11-7-10-12-13(17(11)24-2)8-5-3-4-6-9(8)14(19)15(12)20-18(22)16(10)21/h3-7H,1-2H3,(H,20,22)
InChIKey
DBNFUUYMTAGFDM-UHFFFAOYSA-N
Compound name
8-chloro-15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

341.04547 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.05275 174.3
[M+Na]+ 364.03469 187.1
[M-H]- 340.03819 178.3
[M+NH4]+ 359.07929 190.6
[M+K]+ 380.00863 180.8
[M+H-H2O]+ 324.04273 166.8
[M+HCOO]- 386.04367 187.0
[M+CH3COO]- 400.05932 185.9
[M+Na-2H]- 362.02014 180.6
[M]+ 341.04492 181.8
[M]- 341.04602 181.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe