CID 5280089

Tert-butyl n-[(1s)-1-(cyclohexylmethyl)-2-[(2s,4r)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidin-1-yl]-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C44H55N5O9S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7
InChI
InChI=1S/C44H55N5O9S/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/h6,8,11-12,15-17,20,22,24,27,29,31-32,36-37H,1,7,9-10,13-14,18-19,21,23,25-26H2,2-5H3,(H,46,53)(H,47,50)(H,48,52)/t29?,31-,36+,37+,44?/m1/s1
InChIKey
VRRRKVUTMCDSRV-MMAXTYIQSA-N
Compound name
tert-butyl N-[(2S)-3-cyclohexyl-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]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

2
Patents

829.3721 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.37938 244.3
[M+Na]+ 852.36132 255.5
[M-H]- 828.36482 246.4
[M+NH4]+ 847.40592 248.7
[M+K]+ 868.33526 243.0
[M+H-H2O]+ 812.36936 246.6
[M+HCOO]- 874.37030 250.2
[M+CH3COO]- 888.38595 294.7
[M+Na-2H]- 850.34677 264.6
[M]+ 829.37155 270.1
[M]- 829.37265 270.1
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

patents stripe