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]+ 398.196206 197.4
[M+Na]+ 420.178148 201.5
[M-H]- 396.181654 203.3
[M+NH4]+ 415.222753 207.9
[M+K]+ 436.152088 198.7
[M+H-H2O]+ 380.186190 188.0
[M+HCOO]- 442.187131 218.2
[M+CH3COO]- 456.202781 226.0
[M+Na-2H]- 418.163596 195.5
[M]+ 397.18838142 202.9
[M]- 397.18947858 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.