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]+ 332.18562 177.9
[M+Na]+ 354.16756 182.7
[M-H]- 330.17106 184.1
[M+NH4]+ 349.21216 190.3
[M+K]+ 370.14150 180.2
[M+H-H2O]+ 314.17560 169.5
[M+HCOO]- 376.17654 194.4
[M+CH3COO]- 390.19219 211.9
[M+Na-2H]- 352.15301 180.3
[M]+ 331.17779 177.2
[M]- 331.17889 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.