CID 476926

((r)-3-{3,5-difluoro-4-[4-(2-hydroxy-ethanoyl)-piperazin-1-yl]-phenyl}-4,5-dihydro-isoxazol-5-ylmethyl)-carbamic acid

Structural Information

Molecular Formula
C17H20F2N4O5
SMILES
C1CN(CCN1C2=C(C=C(C=C2F)C3=NO[C@H](C3)CNC(=O)O)F)C(=O)CO
InChI
InChI=1S/C17H20F2N4O5/c18-12-5-10(14-7-11(28-21-14)8-20-17(26)27)6-13(19)16(12)23-3-1-22(2-4-23)15(25)9-24/h5-6,11,20,24H,1-4,7-9H2,(H,26,27)/t11-/m1/s1
InChIKey
PDISQUSRWAOQCY-LLVKDONJSA-N
Compound name
[(5R)-3-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.14017 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14745 190.9
[M+Na]+ 421.12939 195.6
[M-H]- 397.13289 192.1
[M+NH4]+ 416.17399 196.1
[M+K]+ 437.10333 192.2
[M+H-H2O]+ 381.13743 179.3
[M+HCOO]- 443.13837 200.9
[M+CH3COO]- 457.15402 218.4
[M+Na-2H]- 419.11484 186.8
[M]+ 398.13962 185.7
[M]- 398.14072 185.7
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.