CID 10622516

Chembl340279

Structural Information

Molecular Formula
C24H27NO4
SMILES
CN(C)CC1CCC/C(=C\C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)OC)/C1=O
InChI
InChI=1S/C24H27NO4/c1-25(2)16-20-6-4-5-19(23(20)26)15-17-7-11-22(12-8-17)29-24(27)18-9-13-21(28-3)14-10-18/h7-15,20H,4-6,16H2,1-3H3/b19-15+
InChIKey
FIXWGKRHJCAMPD-XDJHFCHBSA-N
Compound name
[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.194 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.20128 195.7
[M+Na]+ 416.18322 199.2
[M-H]- 392.18672 205.5
[M+NH4]+ 411.22782 206.5
[M+K]+ 432.15716 195.9
[M+H-H2O]+ 376.19126 185.3
[M+HCOO]- 438.19220 215.4
[M+CH3COO]- 452.20785 227.4
[M+Na-2H]- 414.16867 193.7
[M]+ 393.19345 196.0
[M]- 393.19455 196.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.