CID 5277225

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

Structural Information

Molecular Formula
C41H50BrN5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3(CC3)Br)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C41H50BrN5O9S/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?/m1/s1
InChIKey
OYCOWHMBFDLYNX-VCIMLICJSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-[(1-bromocyclopropyl)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

867.2513 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.25858 241.0
[M+Na]+ 890.24052 252.6
[M-H]- 866.24402 243.9
[M+NH4]+ 885.28512 245.6
[M+K]+ 906.21446 238.1
[M+H-H2O]+ 850.24856 221.5
[M+HCOO]- 912.24950 247.2
[M+CH3COO]- 926.26515 290.1
[M+Na-2H]- 888.22597 260.3
[M]+ 867.25075 264.8
[M]- 867.25185 264.8
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.