CID 150067744

Chembl4850209

Structural Information

Molecular Formula
C22H27N3O7
SMILES
CCC1CCN(CC1)C2CCN(CC2)C(=O)C3=CC4=CC(=C(C(=C4OC3=O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C22H27N3O7/c1-2-13-3-7-23(8-4-13)15-5-9-24(10-6-15)21(28)16-11-14-12-17(25(30)31)18(26)19(27)20(14)32-22(16)29/h11-13,15,26-27H,2-10H2,1H3
InChIKey
DOPXTXCVNHNWGP-UHFFFAOYSA-N
Compound name
3-[4-(4-ethylpiperidin-1-yl)piperidine-1-carbonyl]-7,8-dihydroxy-6-nitrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.1849 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.19218 204.3
[M+Na]+ 468.17412 206.1
[M-H]- 444.17762 209.1
[M+NH4]+ 463.21872 207.0
[M+K]+ 484.14806 198.9
[M+H-H2O]+ 428.18216 197.6
[M+HCOO]- 490.18310 212.3
[M+CH3COO]- 504.19875 222.9
[M+Na-2H]- 466.15957 204.6
[M]+ 445.18435 197.9
[M]- 445.18545 197.9
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

No patent data available for this compound.