CID 54695454

Nsc647268

Structural Information

Molecular Formula
C22H23NO4
SMILES
CC(=O)C(CN(C)C)C(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C22H23NO4/c1-14(24)17(13-23(2)3)19(15-9-5-4-6-10-15)20-21(25)16-11-7-8-12-18(16)27-22(20)26/h4-12,17,19,25H,13H2,1-3H3
InChIKey
GVFUVBPCZVZVCX-UHFFFAOYSA-N
Compound name
3-[2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.16272 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.17000 187.8
[M+Na]+ 388.15194 193.0
[M-H]- 364.15544 195.8
[M+NH4]+ 383.19654 198.9
[M+K]+ 404.12588 191.5
[M+H-H2O]+ 348.15998 178.8
[M+HCOO]- 410.16092 206.2
[M+CH3COO]- 424.17657 222.8
[M+Na-2H]- 386.13739 189.0
[M]+ 365.16217 191.2
[M]- 365.16327 191.2
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.