CID 5745480

57028-63-4

Structural Information

Molecular Formula
C25H29NO4
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2CN(CC(C3=CC=CC=C3)O)C4CCCCC4)O
InChI
InChI=1S/C25H29NO4/c1-17-14-24(29)30-25-20(17)12-13-22(27)21(25)15-26(19-10-6-3-7-11-19)16-23(28)18-8-4-2-5-9-18/h2,4-5,8-9,12-14,19,23,27-28H,3,6-7,10-11,15-16H2,1H3
InChIKey
PSVNPJHZBBYEPR-UHFFFAOYSA-N
Compound name
8-[[cyclohexyl-(2-hydroxy-2-phenylethyl)amino]methyl]-7-hydroxy-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.20966 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.216936 198.8
[M+Na]+ 430.198878 201.6
[M-H]- 406.202384 207.3
[M+NH4]+ 425.243483 207.1
[M+K]+ 446.172818 198.3
[M+H-H2O]+ 390.206920 188.4
[M+HCOO]- 452.207861 213.3
[M+CH3COO]- 466.223511 226.8
[M+Na-2H]- 428.184326 199.1
[M]+ 407.20911142 196.7
[M]- 407.21020858 196.7
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.