CID 5280058

2-fluoroethyl n-[(1s)-1-[(2s,4r)-2-[[(1r,2r)-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C38H46FN5O9S
SMILES
CC[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)NC(=O)OCCF)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C38H46FN5O9S/c1-5-24-20-38(24,36(47)43-54(49,50)27-12-13-27)42-34(45)31-18-26(21-44(31)35(46)33(22(2)3)41-37(48)52-16-15-39)53-32-19-29(23-9-7-6-8-10-23)40-30-17-25(51-4)11-14-28(30)32/h6-11,14,17,19,22,24,26-27,31,33H,5,12-13,15-16,18,20-21H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/t24-,26-,31+,33+,38-/m1/s1
InChIKey
RDABXUQPEHJHDG-TVQHZHLLSA-N
Compound name
2-fluoroethyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

767.30005 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.30733 242.6
[M+Na]+ 790.28927 239.5
[M-H]- 766.29277 250.0
[M+NH4]+ 785.33387 230.8
[M+K]+ 806.26321 238.0
[M+H-H2O]+ 750.29731 239.2
[M+HCOO]- 812.29825 246.7
[M+CH3COO]- 826.31390 286.7
[M+Na-2H]- 788.27472 256.2
[M]+ 767.29950 251.9
[M]- 767.30060 251.9
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.