CID 5280069

Tert-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]-3-methyl-butyl]carbamate

Structural Information

Molecular Formula
C41H51N5O9S
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)OC(C)(C)C
InChI
InChI=1S/C41H51N5O9S/c1-8-26-22-41(26,38(49)45-56(51,52)29-15-16-29)44-36(47)34-20-28(23-46(34)37(48)33(18-24(2)3)43-39(50)55-40(4,5)6)54-35-21-31(25-12-10-9-11-13-25)42-32-19-27(53-7)14-17-30(32)35/h8-14,17,19,21,24,26,28-29,33-34H,1,15-16,18,20,22-23H2,2-7H3,(H,43,50)(H,44,47)(H,45,49)/t26-,28-,33+,34+,41-/m1/s1
InChIKey
WMSPSNPQKSFTAM-UKTHUBDSSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 249.2
[M+Na]+ 812.32998 247.4
[M-H]- 788.33348 238.8
[M+NH4]+ 807.37458 240.7
[M+K]+ 828.30392 244.4
[M+H-H2O]+ 772.33802 247.4
[M+HCOO]- 834.33896 242.3
[M+CH3COO]- 848.35461 290.7
[M+Na-2H]- 810.31543 256.9
[M]+ 789.34021 263.7
[M]- 789.34131 263.7
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.