CID 15958674

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[[(2-pyridinylamino)carbonyl]oxy]-, (4r)-

Structural Information

Molecular Formula
C31H44N6O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)OC(=O)NC4=CC=CC=N4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C31H44N6O9S/c1-8-18-16-31(18,26(40)36-47(43,44)20-12-13-20)35-24(38)21-15-19(45-27(41)33-22-11-9-10-14-32-22)17-37(21)25(39)23(29(2,3)4)34-28(42)46-30(5,6)7/h8-11,14,18-21,23H,1,12-13,15-17H2,2-7H3,(H,34,42)(H,35,38)(H,36,40)(H,32,33,41)/t18?,19-,21+,23-,31?/m1/s1
InChIKey
ZREHWVFUVRCFNB-GWCOLCAPSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(pyridin-2-ylcarbamoyloxy)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

676.28906 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.29634 229.6
[M+Na]+ 699.27828 226.1
[M-H]- 675.28178 235.9
[M+NH4]+ 694.32288 220.7
[M+K]+ 715.25222 224.7
[M+H-H2O]+ 659.28632 228.9
[M+HCOO]- 721.28726 234.5
[M+CH3COO]- 735.30291 272.0
[M+Na-2H]- 697.26373 234.1
[M]+ 676.28851 234.6
[M]- 676.28961 234.6
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.