CID 11700576

1-cyclopropyl-7-[4-[[(3z)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]imino-5-fluoro-2-oxo-indolin-1-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C38H34F2N8O6S
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N=C3C4=C(C=CC(=C4)F)N(C3=O)CN5CCN(CC5)C6=C(C=C7C(=C6)N(C=C(C7=O)C(=O)O)C8CC8)F)C
InChI
InChI=1S/C38H34F2N8O6S/c1-21-15-22(2)42-38(41-21)44-55(53,54)26-8-4-24(5-9-26)43-34-27-16-23(39)3-10-31(27)48(36(34)50)20-45-11-13-46(14-12-45)33-18-32-28(17-30(33)40)35(49)29(37(51)52)19-47(32)25-6-7-25/h3-5,8-10,15-19,25H,6-7,11-14,20H2,1-2H3,(H,51,52)(H,41,42,44)
InChIKey
CXKSQWYMPISSJP-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-[4-[[3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]imino-5-fluoro-2-oxoindol-1-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

768.229 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.23628 279.0
[M+Na]+ 791.21822 285.4
[M-H]- 767.22172 287.6
[M+NH4]+ 786.26282 265.5
[M+K]+ 807.19216 274.8
[M+H-H2O]+ 751.22626 266.4
[M+HCOO]- 813.22720 279.9
[M+CH3COO]- 827.24285 278.3
[M+Na-2H]- 789.20367 273.9
[M]+ 768.22845 281.2
[M]- 768.22955 281.2
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.