CID 54695467

Nsc647431

Structural Information

Molecular Formula
C26H31NO4
SMILES
CC(C)N(CC(C(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O)C(=O)C)C(C)C
InChI
InChI=1S/C26H31NO4/c1-16(2)27(17(3)4)15-21(18(5)28)23(19-11-7-6-8-12-19)24-25(29)20-13-9-10-14-22(20)31-26(24)30/h6-14,16-17,21,23,29H,15H2,1-5H3
InChIKey
OUEQETVIEFWKSK-UHFFFAOYSA-N
Compound name
3-[2-[[di(propan-2-yl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.2253 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.23258 205.3
[M+Na]+ 444.21452 208.0
[M-H]- 420.21802 212.5
[M+NH4]+ 439.25912 213.8
[M+K]+ 460.18846 207.0
[M+H-H2O]+ 404.22256 195.9
[M+HCOO]- 466.22350 220.2
[M+CH3COO]- 480.23915 236.3
[M+Na-2H]- 442.19997 202.1
[M]+ 421.22475 208.8
[M]- 421.22585 208.8
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.