CID 5277293

(2s,4r)-n-[(1s)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-vinyl-cyclopropyl]-1-[(2s)-2-[(2-methoxyacetyl)amino]-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C46H53N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]2(CC2C=C)C(=O)NS(=O)(=O)C3(CC3)CC4=CC=CC=C4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)COC
InChI
InChI=1S/C46H53N5O9S/c1-7-31-26-46(31,43(55)50-61(56,57)45(20-21-45)25-29-14-10-8-11-15-29)49-41(53)37-23-33(27-51(37)42(54)40(44(2,3)4)48-39(52)28-58-5)60-38-24-35(30-16-12-9-13-17-30)47-36-22-32(59-6)18-19-34(36)38/h7-19,22,24,31,33,37,40H,1,20-21,23,25-28H2,2-6H3,(H,48,52)(H,49,53)(H,50,55)/t31?,33-,37+,40-,46+/m1/s1
InChIKey
UNGUKAQMBIFMHD-ODBKGODBSA-N
Compound name
(2S,4R)-N-[(1S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

851.3564 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.36368 243.1
[M+Na]+ 874.34562 256.1
[M-H]- 850.34912 246.7
[M+NH4]+ 869.39022 248.5
[M+K]+ 890.31956 240.9
[M+H-H2O]+ 834.35366 221.4
[M+HCOO]- 896.35460 250.0
[M+CH3COO]- 910.37025 297.3
[M+Na-2H]- 872.33107 263.8
[M]+ 851.35585 272.8
[M]- 851.35695 272.8
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.