CID 9604855

3-quinolinecarboxylic acid, 7-[4-[[(3z)-5-chloro-3-[[1,2-dihydro-1-[[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl]-2-oxo-4-pyrimidinyl]imino]-2,3-dihydro-2-oxo-1h-indol-1-yl]methyl]-3-methyl-1-piperazinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-

Structural Information

Molecular Formula
C37H37ClFN7O8S
SMILES
CC1CN(CCN1CN2C3=C(C=C(C=C3)Cl)C(=NC4=NC(=O)N(C=C4)CC5CSC(O5)CO)C2=O)C6=C(C=C7C(=C6OC)N(C=C(C7=O)C(=O)O)C8CC8)F
InChI
InChI=1S/C37H37ClFN7O8S/c1-19-13-42(32-26(39)12-24-31(34(32)53-2)45(21-4-5-21)15-25(33(24)48)36(50)51)9-10-44(19)18-46-27-6-3-20(38)11-23(27)30(35(46)49)40-28-7-8-43(37(52)41-28)14-22-17-55-29(16-47)54-22/h3,6-8,11-12,15,19,21-22,29,47H,4-5,9-10,13-14,16-18H2,1-2H3,(H,50,51)
InChIKey
VOPZFQGCFQSSNO-UHFFFAOYSA-N
Compound name
7-[4-[[5-chloro-3-[1-[[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl]-2-oxopyrimidin-4-yl]imino-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

793.2097 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.21698 276.1
[M+Na]+ 816.19892 235.6
[M-H]- 792.20242 286.3
[M+NH4]+ 811.24352 263.6
[M+K]+ 832.17286 275.1
[M+H-H2O]+ 776.20696 267.3
[M+HCOO]- 838.20790 229.0
[M+CH3COO]- 852.22355 232.8
[M+Na-2H]- 814.18437 230.9
[M]+ 793.20915 245.0
[M]- 793.21025 245.0
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.