CID 10670936

Chembl129665

Structural Information

Molecular Formula
C25H26FNO3
SMILES
CN(C)CC1CCC/C(=C\C2=CC=C(C=C2)OC(=O)/C=C/C3=CC=C(C=C3)F)/C1=O
InChI
InChI=1S/C25H26FNO3/c1-27(2)17-21-5-3-4-20(25(21)29)16-19-8-13-23(14-9-19)30-24(28)15-10-18-6-11-22(26)12-7-18/h6-16,21H,3-5,17H2,1-2H3/b15-10+,20-16+
InChIKey
GDMQADDPLSCELA-XRSREISPSA-N
Compound name
[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(4-fluorophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.18967 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.19695 199.9
[M+Na]+ 430.17889 203.6
[M-H]- 406.18239 208.2
[M+NH4]+ 425.22349 210.2
[M+K]+ 446.15283 198.2
[M+H-H2O]+ 390.18693 188.6
[M+HCOO]- 452.18787 218.2
[M+CH3COO]- 466.20352 229.5
[M+Na-2H]- 428.16434 196.6
[M]+ 407.18912 197.3
[M]- 407.19022 197.3
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.