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]+ 363.146316 185.5
[M+Na]+ 385.128258 192.5
[M-H]- 361.131764 186.1
[M+NH4]+ 380.172863 191.8
[M+K]+ 401.102198 192.1
[M+H-H2O]+ 345.136300 173.7
[M+HCOO]- 407.137241 191.1
[M+CH3COO]- 421.152891 192.2
[M+Na-2H]- 383.113706 186.7
[M]+ 362.13849142 179.4
[M]- 362.13958858 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.