CID 15956239

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

Structural Information

Molecular Formula
C43H53N5O9S
SMILES
CCC[C@@H](C(=O)N(C)S(=O)(=O)C1=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/c1-9-16-33(40(50)47(7)58(53,54)31-19-14-11-15-20-31)45-39(49)36-24-30(26-48(36)41(51)38(27(2)3)46-42(52)57-43(4,5)6)56-37-25-34(28-17-12-10-13-18-28)44-35-23-29(55-8)21-22-32(35)37/h10-15,17-23,25,27,30,33,36,38H,9,16,24,26H2,1-8H3,(H,45,49)(H,46,52)/t30?,33-,36?,38-/m0/s1
InChIKey
WFHAYWTUDJDZSI-WVOZPUGJSA-N
Compound name
tert-butyl N-[(2S)-1-[2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-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

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.36368 265.0
[M+Na]+ 838.34562 273.7
[M-H]- 814.34912 269.2
[M+NH4]+ 833.39022 270.0
[M+K]+ 854.31956 259.9
[M+H-H2O]+ 798.35366 267.4
[M+HCOO]- 860.35460 271.0
[M+CH3COO]- 874.37025 305.0
[M+Na-2H]- 836.33107 286.5
[M]+ 815.35585 305.9
[M]- 815.35695 305.9
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.