CID 5277261

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

Structural Information

Molecular Formula
C49H57N5O9S
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(CC3)CC4=CC=CC=C4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)C8CCOCC8
InChI
InChI=1S/C49H57N5O9S/c1-6-34-29-49(34,46(58)53-64(59,60)48(21-22-48)28-31-13-9-7-10-14-31)52-44(56)40-26-36(30-54(40)45(57)42(47(2,3)4)51-43(55)33-19-23-62-24-20-33)63-41-27-38(32-15-11-8-12-16-32)50-39-25-35(61-5)17-18-37(39)41/h6-18,25,27,33-34,36,40,42H,1,19-24,26,28-30H2,2-5H3,(H,51,55)(H,52,56)(H,53,58)/t34-,36+,40-,42+,49-/m0/s1
InChIKey
GFHTYEKBYDONQO-XOZORVAVSA-N
Compound name
(2S,4R)-N-[(1S,2R)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(oxane-4-carbonylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

891.3877 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.39498 253.4
[M+Na]+ 914.37692 265.2
[M-H]- 890.38042 256.6
[M+NH4]+ 909.42152 258.4
[M+K]+ 930.35086 251.9
[M+H-H2O]+ 874.38496 232.2
[M+HCOO]- 936.38590 259.7
[M+CH3COO]- 950.40155 262.6
[M+Na-2H]- 912.36237 274.7
[M]+ 891.38715 282.8
[M]- 891.38825 282.8
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.