CID 15956236

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

Structural Information

Molecular Formula
C44H55N5O9S
SMILES
CCC[C@@H](C(=O)NS(=O)(=O)CCC1=CC=CC=C1)NC(=O)C2CC(CN2C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C44H55N5O9S/c1-8-15-34(40(50)48-59(54,55)23-22-29-16-11-9-12-17-29)46-41(51)37-25-32(27-49(37)42(52)39(28(2)3)47-43(53)58-44(4,5)6)57-38-26-35(30-18-13-10-14-19-30)45-36-24-31(56-7)20-21-33(36)38/h9-14,16-21,24,26,28,32,34,37,39H,8,15,22-23,25,27H2,1-7H3,(H,46,51)(H,47,53)(H,48,50)/t32?,34-,37?,39-/m0/s1
InChIKey
UHDAMKUCKRZKRW-JGHWYKDRSA-N
Compound name
tert-butyl N-[(2S)-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(2S)-1-oxo-1-(2-phenylethylsulfonylamino)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

829.3721 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.37938 268.8
[M+Na]+ 852.36132 277.4
[M-H]- 828.36482 272.0
[M+NH4]+ 847.40592 273.5
[M+K]+ 868.33526 264.3
[M+H-H2O]+ 812.36936 247.3
[M+HCOO]- 874.37030 274.3
[M+CH3COO]- 888.38595 305.3
[M+Na-2H]- 850.34677 289.4
[M]+ 829.37155 307.3
[M]- 829.37265 307.3
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.