CID 49768641

2-[4-(3-(2,6-difluorophenyl)-5-methylisoxazol-4-oyl)-(piperazin-1-yl)]-3-nitro-5,12-dihydro-5-oxobenzothiazolo[3,2-a]-1,8-naphthyridine-6-carboxylic acid

Structural Information

Molecular Formula
C30H20F2N6O7S
SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2F)F)C(=O)N3CCN(CC3)C4=C(C=C5C(=O)C(=C6N(C5=N4)C7=CC=CC=C7S6)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C30H20F2N6O7S/c1-14-21(24(34-45-14)22-16(31)5-4-6-17(22)32)28(40)36-11-9-35(10-12-36)27-19(38(43)44)13-15-25(39)23(30(41)42)29-37(26(15)33-27)18-7-2-3-8-20(18)46-29/h2-8,13H,9-12H2,1H3,(H,41,42)
InChIKey
HWIVTBCNWURJKY-UHFFFAOYSA-N
Compound name
2-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-3-nitro-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.1082 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.11548 243.0
[M+Na]+ 669.09742 249.9
[M-H]- 645.10092 251.5
[M+NH4]+ 664.14202 240.1
[M+K]+ 685.07136 240.5
[M+H-H2O]+ 629.10546 235.4
[M+HCOO]- 691.10640 247.0
[M+CH3COO]- 705.12205 259.1
[M+Na-2H]- 667.08287 241.8
[M]+ 646.10765 245.8
[M]- 646.10875 245.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.