CID 454883

[(7s)-7-amino-5-azaspiro[2.4]heptan-5-yl]-fluoro-methyl-oxo-[?]carboxylic acid

Structural Information

Molecular Formula
C19H20FN3O4
SMILES
C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4C[C@H](C5(C4)CC5)N)F)C(=O)O
InChI
InChI=1S/C19H20FN3O4/c1-9-7-27-17-14-10(16(24)11(18(25)26)5-23(9)14)4-12(20)15(17)22-6-13(21)19(8-22)2-3-19/h4-5,9,13H,2-3,6-8,21H2,1H3,(H,25,26)/t9-,13+/m0/s1
InChIKey
QVSCPLRGPHOIME-TVQRCGJNSA-N
Compound name
(2S)-6-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.1438 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.15108 188.0
[M+Na]+ 396.13302 199.1
[M-H]- 372.13652 193.7
[M+NH4]+ 391.17762 197.0
[M+K]+ 412.10696 193.3
[M+H-H2O]+ 356.14106 180.0
[M+HCOO]- 418.14200 198.7
[M+CH3COO]- 432.15765 196.8
[M+Na-2H]- 394.11847 188.0
[M]+ 373.14325 189.6
[M]- 373.14435 189.6
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

No patent data available for this compound.