CID 9604852

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]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C35H33F2N7O7S
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)CN5C6=C(C=C(C=C6)F)C(=NC7=NC(=O)N(C=C7)CC8CSC(O8)CO)C5=O)F)C(=O)O
InChI
InChI=1S/C35H33F2N7O7S/c36-19-1-4-26-22(11-19)31(38-29-5-6-42(35(50)39-29)14-21-17-52-30(16-45)51-21)33(47)44(26)18-40-7-9-41(10-8-40)28-13-27-23(12-25(28)37)32(46)24(34(48)49)15-43(27)20-2-3-20/h1,4-6,11-13,15,20-21,30,45H,2-3,7-10,14,16-18H2,(H,48,49)
InChIKey
MUHDYKXECANNMM-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]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

733.213 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.22028 265.2
[M+Na]+ 756.20222 271.9
[M-H]- 732.20572 274.3
[M+NH4]+ 751.24682 253.8
[M+K]+ 772.17616 263.0
[M+H-H2O]+ 716.21026 255.2
[M+HCOO]- 778.21120 264.2
[M+CH3COO]- 792.22685 265.7
[M+Na-2H]- 754.18767 253.6
[M]+ 733.21245 268.0
[M]- 733.21355 268.0
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.