CID 5277208

L-prolinamide, n-[(ethenyloxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C39H45N5O9S
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
InChI
InChI=1S/C39H45N5O9S/c1-7-24-21-39(24,36(47)43-54(49,50)27-15-16-27)42-34(45)31-19-26(22-44(31)35(46)33(38(3,4)5)41-37(48)52-8-2)53-32-20-29(23-12-10-9-11-13-23)40-30-18-25(51-6)14-17-28(30)32/h7-14,17-18,20,24,26-27,31,33H,1-2,15-16,19,21-22H2,3-6H3,(H,41,48)(H,42,45)(H,43,47)/t24-,26-,31+,33-,39-/m1/s1
InChIKey
LFOWREPRYPIAGI-XAONOVLQSA-N
Compound name
ethenyl 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

759.2938 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.30108 247.7
[M+Na]+ 782.28302 245.0
[M-H]- 758.28652 256.2
[M+NH4]+ 777.32762 236.2
[M+K]+ 798.25696 243.2
[M+H-H2O]+ 742.29106 245.5
[M+HCOO]- 804.29200 252.0
[M+CH3COO]- 818.30765 285.4
[M+Na-2H]- 780.26847 250.3
[M]+ 759.29325 256.8
[M]- 759.29435 256.8
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.