CID 456043

Fluoro-methyl-[(3s)-3-(methylamino)pyrrolidin-1-yl]-oxo-[?]carboxylic acid

Structural Information

Molecular Formula
C18H20FN3O4
SMILES
C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CC[C@@H](C4)NC)F)C(=O)O
InChI
InChI=1S/C18H20FN3O4/c1-9-8-26-17-14-11(16(23)12(18(24)25)7-22(9)14)5-13(19)15(17)21-4-3-10(6-21)20-2/h5,7,9-10,20H,3-4,6,8H2,1-2H3,(H,24,25)/t9-,10-/m0/s1
InChIKey
WUOKKSDSXMSAPA-UWVGGRQHSA-N
Compound name
(2S)-7-fluoro-2-methyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-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

361.1438 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.15108 184.4
[M+Na]+ 384.13302 192.5
[M-H]- 360.13652 187.9
[M+NH4]+ 379.17762 196.4
[M+K]+ 400.10696 188.6
[M+H-H2O]+ 344.14106 175.2
[M+HCOO]- 406.14200 196.6
[M+CH3COO]- 420.15765 193.5
[M+Na-2H]- 382.11847 184.1
[M]+ 361.14325 184.0
[M]- 361.14435 184.0
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.