CID 5280086

Tert-butyl n-[(1s)-1-[(2s,4r)-2-[[(1r,2s)-1-(cyclobutylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C41H51N5O9S
SMILES
CC(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)C3CCC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C41H51N5O9S/c1-8-26-22-41(26,38(49)45-56(51,52)29-15-12-16-29)44-36(47)33-20-28(23-46(33)37(48)35(24(2)3)43-39(50)55-40(4,5)6)54-34-21-31(25-13-10-9-11-14-25)42-32-19-27(53-7)17-18-30(32)34/h8-11,13-14,17-19,21,24,26,28-29,33,35H,1,12,15-16,20,22-23H2,2-7H3,(H,43,50)(H,44,47)(H,45,49)/t26-,28-,33+,35+,41-/m1/s1
InChIKey
CUIIIITYFSTBBL-MPOOYVLUSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]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

789.34076 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.34804 271.9
[M+Na]+ 812.32998 259.2
[M-H]- 788.33348 251.7
[M+NH4]+ 807.37458 256.0
[M+K]+ 828.30392 268.0
[M+H-H2O]+ 772.33802 258.9
[M+HCOO]- 834.33896 255.0
[M+CH3COO]- 848.35461 296.1
[M+Na-2H]- 810.31543 269.7
[M]+ 789.34021 279.2
[M]- 789.34131 279.2
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.