CID 6320748

Tert-butyl [(1s)-1-({(2s,4r)-2-({[(1r,2s)-1-({[(4-chlorophenyl)sulfonyl]amino}carbonyl)-2-vinylcyclopropyl]amino}carbonyl)-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]pyrrolidin-1-yl}carbonyl)-2,2-dimethylpropyl]carbamate

Structural Information

Molecular Formula
C44H50ClN5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3=CC=C(C=C3)Cl)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H50ClN5O9S/c1-9-27-24-44(27,40(53)49-60(55,56)31-18-15-28(45)16-19-31)48-38(51)35-22-30(25-50(35)39(52)37(42(2,3)4)47-41(54)59-43(5,6)7)58-36-23-33(26-13-11-10-12-14-26)46-34-21-29(57-8)17-20-32(34)36/h9-21,23,27,30,35,37H,1,22,24-25H2,2-8H3,(H,47,54)(H,48,51)(H,49,53)/t27-,30-,35+,37-,44-/m1/s1
InChIKey
LNFXRGWTLFYOSO-KZGMIUIPSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-chlorophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

859.30176 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.30904 236.1
[M+Na]+ 882.29098 249.1
[M-H]- 858.29448 240.2
[M+NH4]+ 877.33558 242.0
[M+K]+ 898.26492 233.0
[M+H-H2O]+ 842.29902 214.7
[M+HCOO]- 904.29996 243.6
[M+CH3COO]- 918.31561 304.1
[M+Na-2H]- 880.27643 259.3
[M]+ 859.30121 270.4
[M]- 859.30231 270.4
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.