CID 5277292

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

Structural Information

Molecular Formula
C49H59N5O8S
SMILES
CC(C)(C)CC(=O)N[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)C(C)(C)C
InChI
InChI=1S/C49H59N5O8S/c1-9-33-28-49(33,45(58)53-63(59,60)48(22-23-48)27-31-16-12-10-13-17-31)52-43(56)39-25-35(30-54(39)44(57)42(47(5,6)7)51-41(55)29-46(2,3)4)62-40-26-37(32-18-14-11-15-19-32)50-38-24-34(61-8)20-21-36(38)40/h9-21,24,26,33,35,39,42H,1,22-23,25,27-30H2,2-8H3,(H,51,55)(H,52,56)(H,53,58)/t33?,35-,39+,42-,49+/m1/s1
InChIKey
FUVHRDALDJQXOB-XJPKBYKASA-N
Compound name
(2S,4R)-N-[(1S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-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

877.40845 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.41573 246.3
[M+Na]+ 900.39767 260.2
[M-H]- 876.40117 250.6
[M+NH4]+ 895.44227 252.1
[M+K]+ 916.37161 243.9
[M+H-H2O]+ 860.40571 224.4
[M+HCOO]- 922.40665 253.5
[M+CH3COO]- 936.42230 301.4
[M+Na-2H]- 898.38312 267.6
[M]+ 877.40790 277.2
[M]- 877.40900 277.2
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.