CID 3070435

4h-1-benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, 1-methyl-2-(1-piperidinyl)ethyl ester, hydrochloride, hydrate

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

4
Patents

405.194 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.201276 199.3
[M+Na]+ 428.183218 203.7
[M-H]- 404.186724 207.9
[M+NH4]+ 423.227823 207.3
[M+K]+ 444.157158 200.2
[M+H-H2O]+ 388.191260 187.9
[M+HCOO]- 450.192201 213.1
[M+CH3COO]- 464.207851 225.2
[M+Na-2H]- 426.168666 199.3
[M]+ 405.19345142 199.1
[M]- 405.19454858 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