CID 15956235

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

Structural Information

Molecular Formula
C43H53N5O9S
SMILES
CCC[C@@H](C(=O)NS(=O)(=O)CC1=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/C43H53N5O9S/c1-8-15-33(39(49)47-58(53,54)26-28-16-11-9-12-17-28)45-40(50)36-23-31(25-48(36)41(51)38(27(2)3)46-42(52)57-43(4,5)6)56-37-24-34(29-18-13-10-14-19-29)44-35-22-30(55-7)20-21-32(35)37/h9-14,16-22,24,27,31,33,36,38H,8,15,23,25-26H2,1-7H3,(H,45,50)(H,46,52)(H,47,49)/t31?,33-,36?,38-/m0/s1
InChIKey
IRSSMDAMSSULQF-XEGLPYOISA-N
Compound name
tert-butyl N-[(2S)-1-[2-[[(2S)-1-(benzylsulfonylamino)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

815.3564 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.36368 266.1
[M+Na]+ 838.34562 274.7
[M-H]- 814.34912 269.2
[M+NH4]+ 833.39022 270.7
[M+K]+ 854.31956 261.7
[M+H-H2O]+ 798.35366 244.7
[M+HCOO]- 860.35460 271.6
[M+CH3COO]- 874.37025 302.8
[M+Na-2H]- 836.33107 286.5
[M]+ 815.35585 304.5
[M]- 815.35695 304.5
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.