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 199.3
[M+Na]+ 428.18322 203.7
[M-H]- 404.18672 207.9
[M+NH4]+ 423.22782 207.3
[M+K]+ 444.15716 200.2
[M+H-H2O]+ 388.19126 187.9
[M+HCOO]- 450.19220 213.1
[M+CH3COO]- 464.20785 225.2
[M+Na-2H]- 426.16867 199.3
[M]+ 405.19345 199.1
[M]- 405.19455 199.1
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