CID 5277194

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C40H49N5O9S
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=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/C40H49N5O9S/c1-8-25-21-40(25,37(48)44-55(50,51)28-15-16-28)43-35(46)32-19-27(22-45(32)36(47)34(23(2)3)42-38(49)54-39(4,5)6)53-33-20-30(24-12-10-9-11-13-24)41-31-18-26(52-7)14-17-29(31)33/h8-14,17-18,20,23,25,27-28,32,34H,1,15-16,19,21-22H2,2-7H3,(H,42,49)(H,43,46)(H,44,48)/t25?,27-,32+,34+,40?/m1/s1
InChIKey
RYYKYMVVFNIVMQ-SJCLXBHZSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-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

2
Patents

775.3251 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.33238 246.7
[M+Na]+ 798.31432 245.0
[M-H]- 774.31782 255.1
[M+NH4]+ 793.35892 234.8
[M+K]+ 814.28826 242.3
[M+H-H2O]+ 758.32236 244.9
[M+HCOO]- 820.32330 249.9
[M+CH3COO]- 834.33895 288.5
[M+Na-2H]- 796.29977 254.4
[M]+ 775.32455 261.4
[M]- 775.32565 261.4
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

patents stripe