CID 3087681

115550-77-1

Structural Information

Molecular Formula
C17H19FN4O4
SMILES
CN1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCCNCC4)F)C(=O)O
InChI
InChI=1S/C17H19FN4O4/c1-20-9-26-16-13-10(15(23)11(17(24)25)8-22(13)20)7-12(18)14(16)21-5-2-3-19-4-6-21/h7-8,19H,2-6,9H2,1H3,(H,24,25)
InChIKey
KRSHRHCJQKHKJM-UHFFFAOYSA-N
Compound name
6-(1,4-diazepan-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[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

0
References

0
Patents

362.13904 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14632 185.5
[M+Na]+ 385.12826 192.5
[M-H]- 361.13176 186.1
[M+NH4]+ 380.17286 191.8
[M+K]+ 401.10220 192.1
[M+H-H2O]+ 345.13630 173.7
[M+HCOO]- 407.13724 191.1
[M+CH3COO]- 421.15289 192.2
[M+Na-2H]- 383.11371 186.7
[M]+ 362.13849 179.4
[M]- 362.13959 179.4
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.