CID 7146288

(r)-3-(tert-butoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid

Structural Information

Molecular Formula
C15H18F3NO4
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC(=C(C=C1F)F)F)CC(=O)O
InChI
InChI=1S/C15H18F3NO4/c1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16/h5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21)/t9-/m1/s1
InChIKey
TUAXCHGULMWHIO-SECBINFHSA-N
Compound name
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

437
Patents

333.1188 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.12608 172.8
[M+Na]+ 356.10802 179.4
[M-H]- 332.11152 171.3
[M+NH4]+ 351.15262 186.0
[M+K]+ 372.08196 177.1
[M+H-H2O]+ 316.11606 164.1
[M+HCOO]- 378.11700 188.4
[M+CH3COO]- 392.13265 211.1
[M+Na-2H]- 354.09347 171.2
[M]+ 333.11825 171.6
[M]- 333.11935 171.6
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

patents stripe