CID 5277239

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[(1s,2r)-1-[[[(1-chlorocyclopropyl)sulfonyl]amino]carbonyl]-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C41H50ClN5O9S
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(CC3)Cl)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C41H50ClN5O9S/c1-9-25-22-41(25,36(50)46-57(52,53)40(42)17-18-40)45-34(48)31-20-27(23-47(31)35(49)33(38(2,3)4)44-37(51)56-39(5,6)7)55-32-21-29(24-13-11-10-12-14-24)43-30-19-26(54-8)15-16-28(30)32/h9-16,19,21,25,27,31,33H,1,17-18,20,22-23H2,2-8H3,(H,44,51)(H,45,48)(H,46,50)/t25-,27+,31-,33+,41-/m0/s1
InChIKey
TXDCJJGLWATTRP-HZJNAXLJSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-1-[(1-chlorocyclopropyl)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

823.30176 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.30904 221.8
[M+Na]+ 846.29098 234.7
[M-H]- 822.29448 225.2
[M+NH4]+ 841.33558 227.1
[M+K]+ 862.26492 219.4
[M+H-H2O]+ 806.29902 248.6
[M+HCOO]- 868.29996 229.1
[M+CH3COO]- 882.31561 291.2
[M+Na-2H]- 844.27643 243.9
[M]+ 823.30121 248.3
[M]- 823.30231 248.3
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.