CID 5277294

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

Structural Information

Molecular Formula
C47H55N5O9S
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)CCOC
InChI
InChI=1S/C47H55N5O9S/c1-7-32-28-47(32,44(56)51-62(57,58)46(21-22-46)27-30-14-10-8-11-15-30)50-42(54)38-25-34(29-52(38)43(55)41(45(2,3)4)49-40(53)20-23-59-5)61-39-26-36(31-16-12-9-13-17-31)48-37-24-33(60-6)18-19-35(37)39/h7-19,24,26,32,34,38,41H,1,20-23,25,27-29H2,2-6H3,(H,49,53)(H,50,54)(H,51,56)/t32?,34-,38+,41-,47+/m1/s1
InChIKey
KANVRYOAPYOHFX-XRZLWBCOSA-N
Compound name
(2S,4R)-N-[(1S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-(3-methoxypropanoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

865.3721 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.37938 245.4
[M+Na]+ 888.36132 258.4
[M-H]- 864.36482 249.0
[M+NH4]+ 883.40592 250.7
[M+K]+ 904.33526 243.1
[M+H-H2O]+ 848.36936 223.7
[M+HCOO]- 910.37030 252.2
[M+CH3COO]- 924.38595 299.3
[M+Na-2H]- 886.34677 266.2
[M]+ 865.37155 275.1
[M]- 865.37265 275.1
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.