CID 5277160

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

Structural Information

Molecular Formula
C44H50BrN5O9S
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)Br)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H50BrN5O9S/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
ZHMACLDAHFOYJG-KZGMIUIPSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-bromophenyl)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

903.2513 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 904.25858 256.4
[M+Na]+ 926.24052 268.1
[M-H]- 902.24402 259.9
[M+NH4]+ 921.28512 261.5
[M+K]+ 942.21446 252.9
[M+H-H2O]+ 886.24856 235.7
[M+HCOO]- 948.24950 262.7
[M+CH3COO]- 962.26515 302.4
[M+Na-2H]- 924.22597 276.5
[M]+ 903.25075 287.4
[M]- 903.25185 287.4
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.