CID 5277188

L-prolinamide, 3-cyclohexyl-n-[(1,1-dimethylethoxy)carbonyl]-l-alanyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethylcyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C44H57N5O9S
SMILES
CC[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](CC4CCCCC4)NC(=O)OC(C)(C)C)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7
InChI
InChI=1S/C44H57N5O9S/c1-6-29-25-44(29,41(52)48-59(54,55)32-18-19-32)47-39(50)37-23-31(26-49(37)40(51)36(21-27-13-9-7-10-14-27)46-42(53)58-43(2,3)4)57-38-24-34(28-15-11-8-12-16-28)45-35-22-30(56-5)17-20-33(35)38/h8,11-12,15-17,20,22,24,27,29,31-32,36-37H,6-7,9-10,13-14,18-19,21,23,25-26H2,1-5H3,(H,46,53)(H,47,50)(H,48,52)/t29-,31-,36+,37+,44-/m1/s1
InChIKey
OQMVHAGKKOIOMB-BOYWTBHJSA-N
Compound name
tert-butyl N-[(2S)-3-cyclohexyl-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

831.3877 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.39498 245.6
[M+Na]+ 854.37692 256.8
[M-H]- 830.38042 247.5
[M+NH4]+ 849.42152 250.0
[M+K]+ 870.35086 244.3
[M+H-H2O]+ 814.38496 245.9
[M+HCOO]- 876.38590 251.4
[M+CH3COO]- 890.40155 295.0
[M+Na-2H]- 852.36237 265.9
[M]+ 831.38715 271.3
[M]- 831.38825 271.3
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.