CID 54693791

Nsc647423

Structural Information

Molecular Formula
C24H27NO4
SMILES
CCN(CC)CC(C(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O)C(=O)C
InChI
InChI=1S/C24H27NO4/c1-4-25(5-2)15-19(16(3)26)21(17-11-7-6-8-12-17)22-23(27)18-13-9-10-14-20(18)29-24(22)28/h6-14,19,21,27H,4-5,15H2,1-3H3
InChIKey
ZVERHAHETQFXJU-UHFFFAOYSA-N
Compound name
3-[2-(diethylaminomethyl)-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.194 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.20128 197.3
[M+Na]+ 416.18322 201.6
[M-H]- 392.18672 204.8
[M+NH4]+ 411.22782 207.2
[M+K]+ 432.15716 199.6
[M+H-H2O]+ 376.19126 187.8
[M+HCOO]- 438.19220 215.0
[M+CH3COO]- 452.20785 228.6
[M+Na-2H]- 414.16867 197.4
[M]+ 393.19345 201.3
[M]- 393.19455 201.3
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.