CID 15956233

L-norvalinamide, n-[(1,1-dimethylethoxy)carbonyl]-l-valyl-(4r)-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]prolyl-n1-[(1-methylethyl)sulfonyl]-

Structural Information

Molecular Formula
C39H53N5O9S
SMILES
CCC[C@@H](C(=O)NS(=O)(=O)C(C)C)NC(=O)C1CC(CN1C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)OC2=CC(=NC3=C2C=CC(=C3)OC)C4=CC=CC=C4
InChI
InChI=1S/C39H53N5O9S/c1-10-14-29(35(45)43-54(49,50)24(4)5)41-36(46)32-20-27(22-44(32)37(47)34(23(2)3)42-38(48)53-39(6,7)8)52-33-21-30(25-15-12-11-13-16-25)40-31-19-26(51-9)17-18-28(31)33/h11-13,15-19,21,23-24,27,29,32,34H,10,14,20,22H2,1-9H3,(H,41,46)(H,42,48)(H,43,45)/t27?,29-,32?,34-/m0/s1
InChIKey
KEFUBVRAOQZQGX-HOCXHOSVSA-N
Compound name
tert-butyl N-[(2S)-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(2S)-1-oxo-1-(propan-2-ylsulfonylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

767.3564 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.36368 257.2
[M+Na]+ 790.34562 264.5
[M-H]- 766.34912 260.1
[M+NH4]+ 785.39022 261.4
[M+K]+ 806.31956 252.0
[M+H-H2O]+ 750.35366 262.1
[M+HCOO]- 812.35460 262.6
[M+CH3COO]- 826.37025 296.8
[M+Na-2H]- 788.33107 278.7
[M]+ 767.35585 293.7
[M]- 767.35695 293.7
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.