CID 69719878

851307-12-5

Structural Information

Molecular Formula
C15H19F2NO4
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=C(C=C(C=C1)F)F)CC(=O)O
InChI
InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-11(8-13(19)20)6-9-4-5-10(16)7-12(9)17/h4-5,7,11H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t11-/m1/s1
InChIKey
LUYHWLQWAVCDNA-LLVKDONJSA-N
Compound name
(3R)-4-(2,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

315.1282 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.13548 170.6
[M+Na]+ 338.11742 176.3
[M-H]- 314.12092 170.1
[M+NH4]+ 333.16202 184.3
[M+K]+ 354.09136 174.3
[M+H-H2O]+ 298.12546 162.6
[M+HCOO]- 360.12640 187.3
[M+CH3COO]- 374.14205 207.1
[M+Na-2H]- 336.10287 170.3
[M]+ 315.12765 170.2
[M]- 315.12875 170.2
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