CID 5272866

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

Structural Information

Molecular Formula
C16H18F3NO5
SMILES
CC(=CCOC(=O)CC(C1=CC(=C(C=C1)O)O)NC(=O)C(F)(F)F)C
InChI
InChI=1S/C16H18F3NO5/c1-9(2)5-6-25-14(23)8-11(20-15(24)16(17,18)19)10-3-4-12(21)13(22)7-10/h3-5,7,11,21-22H,6,8H2,1-2H3,(H,20,24)
InChIKey
YWUZGRVHRJIOOM-UHFFFAOYSA-N
Compound name
3-methylbut-2-enyl 3-(3,4-dihydroxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.1137 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.12098 179.1
[M+Na]+ 384.10292 183.8
[M-H]- 360.10642 175.7
[M+NH4]+ 379.14752 189.9
[M+K]+ 400.07686 181.1
[M+H-H2O]+ 344.11096 170.2
[M+HCOO]- 406.11190 192.3
[M+CH3COO]- 420.12755 212.1
[M+Na-2H]- 382.08837 176.2
[M]+ 361.11315 176.0
[M]- 361.11425 176.0
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.