CID 9604856

1-cyclopropyl-6-fluoro-7-[4-[[(3z)-5-fluoro-3-[1-[[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl]-2-oxo-pyrimidin-4-yl]imino-2-oxo-indolin-1-yl]methyl]-3-methyl-piperazin-1-yl]-8-methoxy-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C37H37F2N7O8S
SMILES
CC1CN(CCN1CN2C3=C(C=C(C=C3)F)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/C37H37F2N7O8S/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
NPRZOTQBVKCHIY-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6-fluoro-7-[4-[[5-fluoro-3-[1-[[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl]-2-oxopyrimidin-4-yl]imino-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

777.23926 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.24654 237.6
[M+Na]+ 800.22848 248.6
[M-H]- 776.23198 232.0
[M+NH4]+ 795.27308 240.1
[M+K]+ 816.20242 236.6
[M+H-H2O]+ 760.23652 267.2
[M+HCOO]- 822.23746 241.7
[M+CH3COO]- 836.25311 245.3
[M+Na-2H]- 798.21393 242.6
[M]+ 777.23871 258.1
[M]- 777.23981 258.1
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.