CID 5277262

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

Structural Information

Molecular Formula
C46H54N6O8S
SMILES
CCNC(=O)N[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(CC3)CC4=CC=CC=C4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)C(C)(C)C
InChI
InChI=1S/C46H54N6O8S/c1-7-31-27-46(31,42(55)51-61(57,58)45(21-22-45)26-29-15-11-9-12-16-29)50-40(53)37-24-33(28-52(37)41(54)39(44(3,4)5)49-43(56)47-8-2)60-38-25-35(30-17-13-10-14-18-30)48-36-23-32(59-6)19-20-34(36)38/h7,9-20,23,25,31,33,37,39H,1,8,21-22,24,26-28H2,2-6H3,(H,50,53)(H,51,55)(H2,47,49,56)/t31-,33+,37-,39+,46-/m0/s1
InChIKey
SFOJGVGFANCLNE-QVBXAQDVSA-N
Compound name
(2S,4R)-N-[(1S,2R)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[(2S)-2-(ethylcarbamoylamino)-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

850.3724 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.37968 245.5
[M+Na]+ 873.36162 258.4
[M-H]- 849.36512 249.0
[M+NH4]+ 868.40622 251.0
[M+K]+ 889.33556 244.4
[M+H-H2O]+ 833.36966 223.7
[M+HCOO]- 895.37060 252.3
[M+CH3COO]- 909.38625 299.5
[M+Na-2H]- 871.34707 267.8
[M]+ 850.37185 276.9
[M]- 850.37295 276.9
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.