CID 5280063

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

Structural Information

Molecular Formula
C40H51N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CCC2)C(=O)NS(=O)(=O)C3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H51N5O9S/c1-38(2,3)33(42-37(49)54-39(4,5)6)35(47)45-23-26(21-31(45)34(46)43-40(18-11-19-40)36(48)44-55(50,51)27-15-16-27)53-32-22-29(24-12-9-8-10-13-24)41-30-20-25(52-7)14-17-28(30)32/h8-10,12-14,17,20,22,26-27,31,33H,11,15-16,18-19,21,23H2,1-7H3,(H,42,49)(H,43,46)(H,44,48)/t26-,31+,33-/m1/s1
InChIKey
GFLSMEDDNXCHDQ-JSBDYVSOSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclobutyl]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

777.34076 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.34804 266.6
[M+Na]+ 800.32998 258.8
[M-H]- 776.33348 274.7
[M+NH4]+ 795.37458 251.3
[M+K]+ 816.30392 263.7
[M+H-H2O]+ 760.33802 254.0
[M+HCOO]- 822.33896 267.2
[M+CH3COO]- 836.35461 291.7
[M+Na-2H]- 798.31543 265.2
[M]+ 777.34021 273.9
[M]- 777.34131 273.9
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.