CID 15958696

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[[[[5-methyl-2-(2h-1,2,3-triazol-2-yl)phenyl]amino]carbonyl]oxy]-, (4r)-

Structural Information

Molecular Formula
C35H48N8O9S
SMILES
CC1=CC(=C(C=C1)N2N=CC=N2)NC(=O)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(CC4C=C)C(=O)NS(=O)(=O)C5CC5
InChI
InChI=1S/C35H48N8O9S/c1-9-21-18-35(21,30(46)41-53(49,50)23-11-12-23)40-28(44)26-17-22(19-42(26)29(45)27(33(3,4)5)39-32(48)52-34(6,7)8)51-31(47)38-24-16-20(2)10-13-25(24)43-36-14-15-37-43/h9-10,13-16,21-23,26-27H,1,11-12,17-19H2,2-8H3,(H,38,47)(H,39,48)(H,40,44)(H,41,46)/t21?,22-,26+,27-,35?/m1/s1
InChIKey
CLKLBTVOMLXRSF-TUKAOCRNSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[5-methyl-2-(triazol-2-yl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.3265 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.33378 224.5
[M+Na]+ 779.31572 234.7
[M-H]- 755.31922 225.1
[M+NH4]+ 774.36032 228.2
[M+K]+ 795.28966 223.5
[M+H-H2O]+ 739.32376 203.0
[M+HCOO]- 801.32470 229.9
[M+CH3COO]- 815.34035 283.6
[M+Na-2H]- 777.30117 239.6
[M]+ 756.32595 247.3
[M]- 756.32705 247.3
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.