CID 15956238

Prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-l-valyl-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-n-[(1s)-1-[(phenylsulfonyl)acetyl]butyl]-, (4r)-

Structural Information

Molecular Formula
C43H52N4O9S
SMILES
CCC[C@@H](C(=O)CS(=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/C43H52N4O9S/c1-8-15-33(37(48)26-57(52,53)31-18-13-10-14-19-31)45-40(49)36-23-30(25-47(36)41(50)39(27(2)3)46-42(51)56-43(4,5)6)55-38-24-34(28-16-11-9-12-17-28)44-35-22-29(54-7)20-21-32(35)38/h9-14,16-22,24,27,30,33,36,39H,8,15,23,25-26H2,1-7H3,(H,45,49)(H,46,51)/t30?,33-,36?,39-/m0/s1
InChIKey
DONZRVPROFYSNK-MOFUADFASA-N
Compound name
tert-butyl N-[(2S)-1-[2-[[(3S)-1-(benzenesulfonyl)-2-oxohexan-3-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

800.3455 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.35278 277.3
[M+Na]+ 823.33472 270.9
[M-H]- 799.33822 285.1
[M+NH4]+ 818.37932 269.1
[M+K]+ 839.30866 272.4
[M+H-H2O]+ 783.34276 267.1
[M+HCOO]- 845.34370 278.9
[M+CH3COO]- 859.35935 298.0
[M+Na-2H]- 821.32017 273.5
[M]+ 800.34495 283.9
[M]- 800.34605 283.9
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.