CID 16072421

2,4(1h,3h)-pyrimidinedione, 1-[(3x)-3-azido-5-o-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-quinolinyl)-1-piperazinyl]acetyl]-2,3-dideoxy-.beta.-d-glycero-pentofuranosyl]-5-methyl-

Structural Information

Molecular Formula
C29H31FN8O8
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CN3CCN(CC3)C4=C(C=C5C(=C4)N(C=C(C5=O)C(=O)O)C6CC6)F)N=[N+]=[N-]
InChI
InChI=1S/C29H31FN8O8/c1-15-11-38(29(44)32-27(15)41)24-9-20(33-34-31)23(46-24)14-45-25(39)13-35-4-6-36(7-5-35)22-10-21-17(8-19(22)30)26(40)18(28(42)43)12-37(21)16-2-3-16/h8,10-12,16,20,23-24H,2-7,9,13-14H2,1H3,(H,42,43)(H,32,41,44)/t20-,23+,24+/m0/s1
InChIKey
LSWGJNVOYMPSTL-TUACAJSNSA-N
Compound name
7-[4-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.2249 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.23218 251.1
[M+Na]+ 661.21412 255.0
[M-H]- 637.21762 260.3
[M+NH4]+ 656.25872 240.4
[M+K]+ 677.18806 242.5
[M+H-H2O]+ 621.22216 242.6
[M+HCOO]- 683.22310 260.4
[M+CH3COO]- 697.23875 266.6
[M+Na-2H]- 659.19957 248.7
[M]+ 638.22435 249.4
[M]- 638.22545 249.4
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.