CID 16727753

[(1s)-1-[(4r)-2-[[(2s)-1-(benzenesulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-1-carbonyl]-2-methyl-propyl] tert-butyl carbonate

Structural Information

Molecular Formula
C43H48N4O10S
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)NC2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3=CC=CC=C3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)OC(=O)OC(C)(C)C
InChI
InChI=1S/C43H48N4O10S/c1-8-28-24-43(28,40(50)46-58(52,53)31-17-13-10-14-18-31)45-38(48)35-22-30(25-47(35)39(49)37(26(2)3)56-41(51)57-42(4,5)6)55-36-23-33(27-15-11-9-12-16-27)44-34-21-29(54-7)19-20-32(34)36/h8-21,23,26,28,30,35,37H,1,22,24-25H2,2-7H3,(H,45,48)(H,46,50)/t28-,30-,35?,37+,43?/m1/s1
InChIKey
RFJRHHMVQPGGJT-VDTWWXFDSA-N
Compound name
[(2S)-1-[(4R)-2-[[(2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] tert-butyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

812.30914 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.31642 266.9
[M+Na]+ 835.29836 263.7
[M-H]- 811.30186 277.2
[M+NH4]+ 830.34296 256.5
[M+K]+ 851.27230 264.5
[M+H-H2O]+ 795.30640 260.4
[M+HCOO]- 857.30734 270.3
[M+CH3COO]- 871.32299 295.9
[M+Na-2H]- 833.28381 262.3
[M]+ 812.30859 275.8
[M]- 812.30969 275.8
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.