CID 5745478

2h-1-benzopyran-2-one, 8-((cyclohexyl(2-hydroxyethyl)amino)methyl)-7-hydroxy-4-methyl-, hydrochloride

Structural Information

Molecular Formula
C19H25NO4
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2CN(CCO)C3CCCCC3)O
InChI
InChI=1S/C19H25NO4/c1-13-11-18(23)24-19-15(13)7-8-17(22)16(19)12-20(9-10-21)14-5-3-2-4-6-14/h7-8,11,14,21-22H,2-6,9-10,12H2,1H3
InChIKey
WHEYOMNYRWGPFJ-UHFFFAOYSA-N
Compound name
8-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-7-hydroxy-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.17834 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.185616 177.9
[M+Na]+ 354.167558 182.7
[M-H]- 330.171064 184.1
[M+NH4]+ 349.212163 190.3
[M+K]+ 370.141498 180.2
[M+H-H2O]+ 314.175600 169.5
[M+HCOO]- 376.176541 194.4
[M+CH3COO]- 390.192191 211.9
[M+Na-2H]- 352.153006 180.3
[M]+ 331.17779142 177.2
[M]- 331.17888858 177.2
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

No patent data available for this compound.