CID 5272865

3-methylbut-2-enyl 3-[(2,2,2-trifluoroacetyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoate

Structural Information

Molecular Formula
C19H24F3NO6
SMILES
CC(=CCOC(=O)CC(C1=CC(=C(C(=C1)OC)OC)OC)NC(=O)C(F)(F)F)C
InChI
InChI=1S/C19H24F3NO6/c1-11(2)6-7-29-16(24)10-13(23-18(25)19(20,21)22)12-8-14(26-3)17(28-5)15(9-12)27-4/h6,8-9,13H,7,10H2,1-5H3,(H,23,25)
InChIKey
ZRSFSNBZZHZVSW-UHFFFAOYSA-N
Compound name
3-methylbut-2-enyl 3-[(2,2,2-trifluoroacetyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.15558 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.16286 194.2
[M+Na]+ 442.14480 199.3
[M-H]- 418.14830 193.4
[M+NH4]+ 437.18940 204.2
[M+K]+ 458.11874 198.3
[M+H-H2O]+ 402.15284 184.4
[M+HCOO]- 464.15378 209.6
[M+CH3COO]- 478.16943 228.9
[M+Na-2H]- 440.13025 190.5
[M]+ 419.15503 197.8
[M]- 419.15613 197.8
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.