CID 5272863

3-methylbut-2-enyl 3-(3,4-dimethoxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate

Structural Information

Molecular Formula
C18H22F3NO5
SMILES
CC(=CCOC(=O)CC(C1=CC(=C(C=C1)OC)OC)NC(=O)C(F)(F)F)C
InChI
InChI=1S/C18H22F3NO5/c1-11(2)7-8-27-16(23)10-13(22-17(24)18(19,20)21)12-5-6-14(25-3)15(9-12)26-4/h5-7,9,13H,8,10H2,1-4H3,(H,22,24)
InChIKey
INCJVKBROJIGTO-UHFFFAOYSA-N
Compound name
3-methylbut-2-enyl 3-(3,4-dimethoxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.14502 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.15230 188.0
[M+Na]+ 412.13424 192.8
[M-H]- 388.13774 187.0
[M+NH4]+ 407.17884 199.0
[M+K]+ 428.10818 191.2
[M+H-H2O]+ 372.14228 178.2
[M+HCOO]- 434.14322 203.5
[M+CH3COO]- 448.15887 222.6
[M+Na-2H]- 410.11969 185.1
[M]+ 389.14447 189.4
[M]- 389.14557 189.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.