CID 476919

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

Structural Information

Molecular Formula
C17H21FN4O5
SMILES
C1CN(CCN1C2=C(C=C(C=C2)C3=NO[C@H](C3)CNC(=O)O)F)C(=O)CO
InChI
InChI=1S/C17H21FN4O5/c18-13-7-11(14-8-12(27-20-14)9-19-17(25)26)1-2-15(13)21-3-5-22(6-4-21)16(24)10-23/h1-2,7,12,19,23H,3-6,8-10H2,(H,25,26)/t12-/m1/s1
InChIKey
QUJOOKHGJHKEBR-GFCCVEGCSA-N
Compound name
[(5R)-3-[3-fluoro-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

380.1496 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.15688 187.4
[M+Na]+ 403.13882 191.1
[M-H]- 379.14232 189.6
[M+NH4]+ 398.18342 193.1
[M+K]+ 419.11276 188.2
[M+H-H2O]+ 363.14686 176.4
[M+HCOO]- 425.14780 198.5
[M+CH3COO]- 439.16345 214.3
[M+Na-2H]- 401.12427 184.6
[M]+ 380.14905 182.8
[M]- 380.15015 182.8
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.