CID 5280108

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

Structural Information

Molecular Formula
C39H46FN5O9S
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)C3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OCCF
InChI
InChI=1S/C39H46FN5O9S/c1-6-24-21-39(24,36(48)44-55(50,51)27-13-14-27)43-34(46)31-19-26(22-45(31)35(47)33(38(2,3)4)42-37(49)53-17-16-40)54-32-20-29(23-10-8-7-9-11-23)41-30-18-25(52-5)12-15-28(30)32/h6-12,15,18,20,24,26-27,31,33H,1,13-14,16-17,19,21-22H2,2-5H3,(H,42,49)(H,43,46)(H,44,48)/t24-,26-,31+,33-,39-/m1/s1
InChIKey
QMYIMTSPBAGXOC-XAONOVLQSA-N
Compound name
2-fluoroethyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.30005 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.30733 247.0
[M+Na]+ 802.28927 244.1
[M-H]- 778.29277 254.4
[M+NH4]+ 797.33387 234.9
[M+K]+ 818.26321 242.3
[M+H-H2O]+ 762.29731 243.9
[M+HCOO]- 824.29825 250.4
[M+CH3COO]- 838.31390 287.6
[M+Na-2H]- 800.27472 255.0
[M]+ 779.29950 255.9
[M]- 779.30060 255.9
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.