CID 10836826

Chembl125845

Structural Information

Molecular Formula
C26H29NO3
SMILES
CC1=CC=C(C=C1)/C=C/C(=O)OC2=CC=C(C=C2)/C=C/3\CCCC(C3=O)CN(C)C
InChI
InChI=1S/C26H29NO3/c1-19-7-9-20(10-8-19)13-16-25(28)30-24-14-11-21(12-15-24)17-22-5-4-6-23(26(22)29)18-27(2)3/h7-17,23H,4-6,18H2,1-3H3/b16-13+,22-17+
InChIKey
PVZXHBVVURMEIO-QPEHMNFXSA-N
Compound name
[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(4-methylphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.21475 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.22203 200.6
[M+Na]+ 426.20397 203.8
[M-H]- 402.20747 210.2
[M+NH4]+ 421.24857 211.2
[M+K]+ 442.17791 198.8
[M+H-H2O]+ 386.21201 190.2
[M+HCOO]- 448.21295 219.7
[M+CH3COO]- 462.22860 229.8
[M+Na-2H]- 424.18942 197.5
[M]+ 403.21420 199.5
[M]- 403.21530 199.5
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.