CID 5280104

Benzyl 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
C44H49N5O9S
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)OCC7=CC=CC=C7
InChI
InChI=1S/C44H49N5O9S/c1-6-29-24-44(29,41(52)48-59(54,55)32-18-19-32)47-39(50)36-22-31(25-49(36)40(51)38(43(2,3)4)46-42(53)57-26-27-13-9-7-10-14-27)58-37-23-34(28-15-11-8-12-16-28)45-35-21-30(56-5)17-20-33(35)37/h6-17,20-21,23,29,31-32,36,38H,1,18-19,22,24-26H2,2-5H3,(H,46,53)(H,47,50)(H,48,52)/t29-,31-,36+,38-,44-/m1/s1
InChIKey
YQRRAGBGKJWMIE-RJTYJGOPSA-N
Compound name
benzyl 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

823.3251 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.33238 251.0
[M+Na]+ 846.31432 253.9
[M-H]- 822.31782 244.5
[M+NH4]+ 841.35892 246.6
[M+K]+ 862.28826 246.7
[M+H-H2O]+ 806.32236 248.0
[M+HCOO]- 868.32330 248.1
[M+CH3COO]- 882.33895 293.4
[M+Na-2H]- 844.29977 261.4
[M]+ 823.32455 270.8
[M]- 823.32565 270.8
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.