CID 16072420

2,4(1h,3h)-pyrimidinedione, 1-[(3x)-3-azido-5-o-[[4-(3-carboxy-1-ethyl-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
C28H31FN8O8
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CC(=O)OC[C@@H]4[C@H](C[C@@H](O4)N5C=C(C(=O)NC5=O)C)N=[N+]=[N-])F)C(=O)O
InChI
InChI=1S/C28H31FN8O8/c1-3-35-12-17(27(41)42)25(39)16-8-18(29)21(10-20(16)35)36-6-4-34(5-7-36)13-24(38)44-14-22-19(32-33-30)9-23(45-22)37-11-15(2)26(40)31-28(37)43/h8,10-12,19,22-23H,3-7,9,13-14H2,1-2H3,(H,41,42)(H,31,40,43)/t19-,22+,23+/m0/s1
InChIKey
AVLPHUAEVLULHI-WWPVKYPJSA-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-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.2249 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.23218 248.1
[M+Na]+ 649.21412 250.8
[M-H]- 625.21762 255.1
[M+NH4]+ 644.25872 241.8
[M+K]+ 665.18806 241.3
[M+H-H2O]+ 609.22216 237.7
[M+HCOO]- 671.22310 257.4
[M+CH3COO]- 685.23875 265.7
[M+Na-2H]- 647.19957 246.6
[M]+ 626.22435 245.1
[M]- 626.22545 245.1
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.