CID 5277182

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

Structural Information

Molecular Formula
C45H50F3N5O10S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3=CC=C(C=C3)OC(F)(F)F)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C45H50F3N5O10S/c1-9-27-24-44(27,40(56)52-64(58,59)31-18-15-28(16-19-31)62-45(46,47)48)51-38(54)35-22-30(25-53(35)39(55)37(42(2,3)4)50-41(57)63-43(5,6)7)61-36-23-33(26-13-11-10-12-14-26)49-34-21-29(60-8)17-20-32(34)36/h9-21,23,27,30,35,37H,1,22,24-25H2,2-8H3,(H,50,57)(H,51,54)(H,52,56)/t27-,30-,35+,37-,44-/m1/s1
InChIKey
BDTOBFXXFGVHHI-KZGMIUIPSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-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

909.32306 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.33034 259.2
[M+Na]+ 932.31228 271.9
[M-H]- 908.31578 263.4
[M+NH4]+ 927.35688 264.7
[M+K]+ 948.28622 254.6
[M+H-H2O]+ 892.32032 236.9
[M+HCOO]- 954.32126 265.9
[M+CH3COO]- 968.33691 311.5
[M+Na-2H]- 930.29773 280.5
[M]+ 909.32251 292.1
[M]- 909.32361 292.1
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

No patent data available for this compound.