CID 484839

Schembl8878017

Structural Information

Molecular Formula
C21H19F2N5O4
SMILES
C1CN(CCN1C2=C(C=C3C4=C2OCC(N4C=C(C3=O)C(=O)O)CF)F)C5=NC=CC=N5
InChI
InChI=1S/C21H19F2N5O4/c22-9-12-11-32-19-16-13(18(29)14(20(30)31)10-28(12)16)8-15(23)17(19)26-4-6-27(7-5-26)21-24-2-1-3-25-21/h1-3,8,10,12H,4-7,9,11H2,(H,30,31)
InChIKey
FXQCDPRVFZEIDY-UHFFFAOYSA-N
Compound name
7-fluoro-2-(fluoromethyl)-10-oxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)-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

0
References

6
Patents

443.1405 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.14778 210.1
[M+Na]+ 466.12972 217.8
[M-H]- 442.13322 210.4
[M+NH4]+ 461.17432 211.6
[M+K]+ 482.10366 211.1
[M+H-H2O]+ 426.13776 194.3
[M+HCOO]- 488.13870 213.5
[M+CH3COO]- 502.15435 214.9
[M+Na-2H]- 464.11517 210.1
[M]+ 443.13995 206.5
[M]- 443.14105 206.5
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.