CID 16727739

Chembl389569

Structural Information

Molecular Formula
C42H49F2N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](C1=CC=C(C=C1)OC2=CC(=NC3=C2C=CC(=C3)OC)C4=CC=CC=C4)C(=O)N[C@@H](CC(F)F)C(=O)NS(=O)(=O)C5CC5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C42H49F2N5O9S/c1-41(2,3)36(48-40(53)58-42(4,5)6)39(52)47-35(38(51)46-32(23-34(43)44)37(50)49-59(54,55)28-18-19-28)25-13-15-26(16-14-25)57-33-22-30(24-11-9-8-10-12-24)45-31-21-27(56-7)17-20-29(31)33/h8-17,20-22,28,32,34-36H,18-19,23H2,1-7H3,(H,46,51)(H,47,52)(H,48,53)(H,49,50)/t32-,35-,36+/m0/s1
InChIKey
DNVHGJHOOJIJSX-AOAHCQAQSA-N
Compound name
tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(cyclopropylsulfonylamino)-4,4-difluoro-1-oxobutan-2-yl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

837.3219 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.32918 255.7
[M+Na]+ 860.31112 266.3
[M-H]- 836.31462 260.9
[M+NH4]+ 855.35572 261.5
[M+K]+ 876.28506 250.3
[M+H-H2O]+ 820.31916 233.3
[M+HCOO]- 882.32010 262.6
[M+CH3COO]- 896.33575 305.7
[M+Na-2H]- 858.29657 284.9
[M]+ 837.32135 296.8
[M]- 837.32245 296.8
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.