CID 5277210

Butyl 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
C41H51N5O9S
SMILES
CCCCOC(=O)N[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)C(C)(C)C
InChI
InChI=1S/C41H51N5O9S/c1-7-9-19-54-39(50)43-35(40(3,4)5)37(48)46-24-28(21-33(46)36(47)44-41(23-26(41)8-2)38(49)45-56(51,52)29-16-17-29)55-34-22-31(25-13-11-10-12-14-25)42-32-20-27(53-6)15-18-30(32)34/h8,10-15,18,20,22,26,28-29,33,35H,2,7,9,16-17,19,21,23-24H2,1,3-6H3,(H,43,50)(H,44,47)(H,45,49)/t26-,28-,33+,35-,41-/m1/s1
InChIKey
DKPSTFWTVXSYPK-QPRNCMFTSA-N
Compound name
butyl 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

789.34076 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.34804 252.3
[M+Na]+ 812.32998 248.6
[M-H]- 788.33348 260.4
[M+NH4]+ 807.37458 239.9
[M+K]+ 828.30392 247.1
[M+H-H2O]+ 772.33802 249.8
[M+HCOO]- 834.33896 255.9
[M+CH3COO]- 848.35461 290.0
[M+Na-2H]- 810.31543 256.6
[M]+ 789.34021 262.3
[M]- 789.34131 262.3
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.