CID 3070435

1-methyl-2-piperidinoethyl 3-methyl-4-oxo-2-phenyl-3h-1-benzopyran-8-carboxylate hcl h2o

Structural Information

Molecular Formula
C25H27NO4
SMILES
CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OC(C)CN3CCCCC3)C4=CC=CC=C4
InChI
InChI=1S/C25H27NO4/c1-17(16-26-14-7-4-8-15-26)29-25(28)21-13-9-12-20-22(27)18(2)23(30-24(20)21)19-10-5-3-6-11-19/h3,5-6,9-13,17H,4,7-8,14-16H2,1-2H3
InChIKey
GVDIQEGOCHYSJA-UHFFFAOYSA-N
Compound name
1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

405.194 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.20128 198.0
[M+Na]+ 428.18322 212.9
[M+NH4]+ 423.22782 205.0
[M+K]+ 444.15716 205.1
[M-H]- 404.18672 205.1
[M+Na-2H]- 426.16867 205.1
[M]+ 405.19345 202.2
[M]- 405.19455 202.2
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

patents stripe