CID 2761734

501015-19-6

Structural Information

Molecular Formula
C15H18F3NO4
SMILES
CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1=CC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(8-12(20)21)9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m1/s1
InChIKey
WJMVMQYNFZQHGW-LLVKDONJSA-N
Compound name
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

333.1188 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.12608 172.5
[M+Na]+ 356.10802 177.8
[M-H]- 332.11152 170.6
[M+NH4]+ 351.15262 185.3
[M+K]+ 372.08196 176.0
[M+H-H2O]+ 316.11606 164.1
[M+HCOO]- 378.11700 186.6
[M+CH3COO]- 392.13265 208.3
[M+Na-2H]- 354.09347 173.5
[M]+ 333.11825 169.9
[M]- 333.11935 169.9
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

patents stripe