CID 5271841

Fluoro-methyl-oxo-(3-phenylpiperazin-1-yl)[?]carboxylic acid

Structural Information

Molecular Formula
C23H22FN3O4
SMILES
C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCNC(C4)C5=CC=CC=C5)F)C(=O)O
InChI
InChI=1S/C23H22FN3O4/c1-13-12-31-22-19-15(21(28)16(23(29)30)10-27(13)19)9-17(24)20(22)26-8-7-25-18(11-26)14-5-3-2-4-6-14/h2-6,9-10,13,18,25H,7-8,11-12H2,1H3,(H,29,30)/t13-,18?/m0/s1
InChIKey
RTGPVKXFDSYKQR-FVRDMJKUSA-N
Compound name
(2S)-7-fluoro-2-methyl-10-oxo-6-(3-phenylpiperazin-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

0
Patents

423.15942 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.16670 204.5
[M+Na]+ 446.14864 210.9
[M-H]- 422.15214 207.3
[M+NH4]+ 441.19324 209.0
[M+K]+ 462.12258 204.6
[M+H-H2O]+ 406.15668 191.1
[M+HCOO]- 468.15762 209.6
[M+CH3COO]- 482.17327 210.1
[M+Na-2H]- 444.13409 204.1
[M]+ 423.15887 199.9
[M]- 423.15997 199.9
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.