CID 5277190

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

Structural Information

Molecular Formula
C42H50F3N5O9S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C(F)(F)F)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C42H50F3N5O9S/c1-6-27-23-41(27,38(53)49-60(55,56)42(43,44)45)48-36(51)34-21-29(24-50(34)37(52)33(19-25-13-9-7-10-14-25)47-39(54)59-40(2,3)4)58-35-22-31(26-15-11-8-12-16-26)46-32-20-28(57-5)17-18-30(32)35/h6,8,11-12,15-18,20,22,25,27,29,33-34H,1,7,9-10,13-14,19,21,23-24H2,2-5H3,(H,47,54)(H,48,51)(H,49,53)/t27-,29-,33+,34+,41+/m1/s1
InChIKey
IQMQXPVSQNEJPV-RUAUIZIGSA-N
Compound name
tert-butyl N-[(2S)-3-cyclohexyl-1-[(2S,4R)-2-[[(1S,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]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

857.3281 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.33538 256.4
[M+Na]+ 880.31732 267.0
[M-H]- 856.32082 258.5
[M+NH4]+ 875.36192 260.7
[M+K]+ 896.29126 252.6
[M+H-H2O]+ 840.32536 233.7
[M+HCOO]- 902.32630 262.0
[M+CH3COO]- 916.34195 303.4
[M+Na-2H]- 878.30277 277.1
[M]+ 857.32755 285.3
[M]- 857.32865 285.3
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.