CID 456338

[3-(aminomethyl)-3-methyl-azetidin-1-yl]-fluoro-methyl-oxo-[?]carboxylic acid

Structural Information

Molecular Formula
C18H20FN3O4
SMILES
C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CC(C4)(C)CN)F)C(=O)O
InChI
InChI=1S/C18H20FN3O4/c1-9-5-26-16-13-10(15(23)11(17(24)25)4-22(9)13)3-12(19)14(16)21-7-18(2,6-20)8-21/h3-4,9H,5-8,20H2,1-2H3,(H,24,25)/t9-/m0/s1
InChIKey
UVNOZZVDPFYJFU-VIFPVBQESA-N
Compound name
(2S)-6-[3-(aminomethyl)-3-methylazetidin-1-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

361.1438 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.15108 191.3
[M+Na]+ 384.13302 198.9
[M-H]- 360.13652 194.0
[M+NH4]+ 379.17762 196.8
[M+K]+ 400.10696 198.9
[M+H-H2O]+ 344.14106 176.1
[M+HCOO]- 406.14200 201.4
[M+CH3COO]- 420.15765 222.6
[M+Na-2H]- 382.11847 192.0
[M]+ 361.14325 200.1
[M]- 361.14435 200.1
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.