CID 5280099

Cyclopropylmethyl 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
C41H49N5O9S
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)OCC7CC7
InChI
InChI=1S/C41H49N5O9S/c1-6-26-21-41(26,38(49)45-56(51,52)29-15-16-29)44-36(47)33-19-28(22-46(33)37(48)35(40(2,3)4)43-39(50)54-23-24-12-13-24)55-34-20-31(25-10-8-7-9-11-25)42-32-18-27(53-5)14-17-30(32)34/h6-11,14,17-18,20,24,26,28-29,33,35H,1,12-13,15-16,19,21-23H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t26-,28-,33+,35-,41-/m1/s1
InChIKey
YNINRVCVMMCYFA-QPRNCMFTSA-N
Compound name
cyclopropylmethyl 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

787.3251 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.33238 233.8
[M+Na]+ 810.31432 227.9
[M-H]- 786.31782 240.8
[M+NH4]+ 805.35892 219.3
[M+K]+ 826.28826 228.2
[M+H-H2O]+ 770.32236 234.6
[M+HCOO]- 832.32330 235.5
[M+CH3COO]- 846.33895 281.4
[M+Na-2H]- 808.29977 255.7
[M]+ 787.32455 241.6
[M]- 787.32565 241.6
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.