CID 15956241

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

Structural Information

Molecular Formula
C41H47N5O9S
SMILES
CC(C)[C@@H](C(=O)N1CC(CC1C(=O)NC2(CC2)C(=O)NS(=O)(=O)C3=CC=CC=C3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C41H47N5O9S/c1-25(2)35(43-39(50)55-40(3,4)5)37(48)46-24-28(54-34-23-31(26-13-9-7-10-14-26)42-32-21-27(53-6)17-18-30(32)34)22-33(46)36(47)44-41(19-20-41)38(49)45-56(51,52)29-15-11-8-12-16-29/h7-18,21,23,25,28,33,35H,19-20,22,24H2,1-6H3,(H,43,50)(H,44,47)(H,45,49)/t28?,33?,35-/m0/s1
InChIKey
PLCDQIKBZWXWLH-VBNSGEBJSA-N
Compound name
tert-butyl N-[(2S)-1-[2-[[1-(benzenesulfonylcarbamoyl)cyclopropyl]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

785.30945 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.31673 257.5
[M+Na]+ 808.29867 254.0
[M-H]- 784.30217 267.9
[M+NH4]+ 803.34327 248.0
[M+K]+ 824.27261 254.9
[M+H-H2O]+ 768.30671 251.2
[M+HCOO]- 830.30765 262.6
[M+CH3COO]- 844.32330 293.2
[M+Na-2H]- 806.28412 262.5
[M]+ 785.30890 276.5
[M]- 785.31000 276.5
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.