CID 1182652

3-methylbutyl 4-{[(2e)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino}benzoate

Structural Information

Molecular Formula
C23H27NO5
SMILES
CC(C)CCOC(=O)C1=CC=C(C=C1)NC(=O)/C=C/C2=C(C=CC(=C2)OC)OC
InChI
InChI=1S/C23H27NO5/c1-16(2)13-14-29-23(26)17-5-8-19(9-6-17)24-22(25)12-7-18-15-20(27-3)10-11-21(18)28-4/h5-12,15-16H,13-14H2,1-4H3,(H,24,25)/b12-7+
InChIKey
DEMYCDTWNMZHSN-KPKJPENVSA-N
Compound name
3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

397.18893 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.19621 197.4
[M+Na]+ 420.17815 201.5
[M-H]- 396.18165 203.3
[M+NH4]+ 415.22275 207.9
[M+K]+ 436.15209 198.7
[M+H-H2O]+ 380.18619 188.0
[M+HCOO]- 442.18713 218.2
[M+CH3COO]- 456.20278 226.0
[M+Na-2H]- 418.16360 195.5
[M]+ 397.18838 202.9
[M]- 397.18948 202.9
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.