CID 164627848

Chembl4874002

Structural Information

Molecular Formula
C23H23N3O6
SMILES
CC1=C2C(=CC(=C1O)[N+](=O)[O-])C=C(C(=O)O2)C(=O)NC3CCN(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C23H23N3O6/c1-14-20(27)19(26(30)31)12-16-11-18(23(29)32-21(14)16)22(28)24-17-7-9-25(10-8-17)13-15-5-3-2-4-6-15/h2-6,11-12,17,27H,7-10,13H2,1H3,(H,24,28)
InChIKey
IQZFOYQYFUOOMK-UHFFFAOYSA-N
Compound name
N-(1-benzylpiperidin-4-yl)-7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.1587 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.16598 202.1
[M+Na]+ 460.14792 205.2
[M-H]- 436.15142 210.0
[M+NH4]+ 455.19252 206.8
[M+K]+ 476.12186 197.7
[M+H-H2O]+ 420.15596 195.0
[M+HCOO]- 482.15690 217.7
[M+CH3COO]- 496.17255 225.5
[M+Na-2H]- 458.13337 205.7
[M]+ 437.15815 198.9
[M]- 437.15925 198.9
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.