CID 5351441

Chembl129339

Structural Information

Molecular Formula
C25H27NO3
SMILES
CN(C)CC1CCC/C(=C\C2=CC=C(C=C2)OC(=O)/C=C/C3=CC=CC=C3)/C1=O
InChI
InChI=1S/C25H27NO3/c1-26(2)18-22-10-6-9-21(25(22)28)17-20-11-14-23(15-12-20)29-24(27)16-13-19-7-4-3-5-8-19/h3-5,7-8,11-17,22H,6,9-10,18H2,1-2H3/b16-13+,21-17+
InChIKey
COASMEAKCWZZOB-HDNIMXTOSA-N
Compound name
[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.1991 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.20638 196.5
[M+Na]+ 412.18832 199.2
[M-H]- 388.19182 205.9
[M+NH4]+ 407.23292 207.3
[M+K]+ 428.16226 194.3
[M+H-H2O]+ 372.19636 186.1
[M+HCOO]- 434.19730 215.9
[M+CH3COO]- 448.21295 225.6
[M+Na-2H]- 410.17377 194.5
[M]+ 389.19855 194.6
[M]- 389.19965 194.6
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.