CID 5277211

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]spiro[2.3]hex-1-yl]-4-[(2-methoxy-7-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C42H53N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC23CCC3)C(=O)NS(=O)(=O)C4CC4)OC5=CC(=NC6=C5C=CC(=C6)C7=CC=CC=C7)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C42H53N5O9S/c1-39(2,3)34(44-38(51)56-40(4,5)6)36(49)47-23-27(55-32-22-33(54-7)43-30-20-26(14-17-29(30)32)25-12-9-8-10-13-25)21-31(47)35(48)45-42(24-41(42)18-11-19-41)37(50)46-57(52,53)28-15-16-28/h8-10,12-14,17,20,22,27-28,31,34H,11,15-16,18-19,21,23-24H2,1-7H3,(H,44,51)(H,45,48)(H,46,50)/t27-,31+,34-,42?/m1/s1
InChIKey
VYCLHISEHQDPHK-BYSDOGSISA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-2-yl]carbamoyl]-4-(2-methoxy-7-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

803.3564 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.36368 241.9
[M+Na]+ 826.34562 253.6
[M-H]- 802.34912 244.3
[M+NH4]+ 821.39022 246.3
[M+K]+ 842.31956 239.3
[M+H-H2O]+ 786.35366 249.8
[M+HCOO]- 848.35460 247.9
[M+CH3COO]- 862.37025 289.3
[M+Na-2H]- 824.33107 260.5
[M]+ 803.35585 266.2
[M]- 803.35695 266.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.