CID 5277193

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-l-leucyl-n-[2-ethenyl-1-[[(methylsulfonyl)amino]carbonyl]cyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C39H49N5O9S
SMILES
CC(C)C[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H49N5O9S/c1-9-25-21-39(25,36(47)43-54(8,49)50)42-34(45)32-19-27(22-44(32)35(46)31(17-23(2)3)41-37(48)53-38(4,5)6)52-33-20-29(24-13-11-10-12-14-24)40-30-18-26(51-7)15-16-28(30)33/h9-16,18,20,23,25,27,31-32H,1,17,19,21-22H2,2-8H3,(H,41,48)(H,42,45)(H,43,47)/t25?,27-,31+,32+,39?/m1/s1
InChIKey
DTDPPMZEDOYPCO-SCHSZJSOSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]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

763.3251 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.33238 260.2
[M+Na]+ 786.31432 257.8
[M-H]- 762.31782 268.1
[M+NH4]+ 781.35892 252.4
[M+K]+ 802.28826 257.1
[M+H-H2O]+ 746.32236 255.1
[M+HCOO]- 808.32330 264.6
[M+CH3COO]- 822.33895 292.6
[M+Na-2H]- 784.29977 259.0
[M]+ 763.32455 268.8
[M]- 763.32565 268.8
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

patents stripe