CID 15958636

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

Structural Information

Molecular Formula
C33H47N5O9S2
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=C4)SC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H47N5O9S2/c1-9-19-17-33(19,28(41)37-49(44,45)23-13-14-23)36-26(39)24-16-21(46-29(42)34-20-11-10-12-22(15-20)48-8)18-38(24)27(40)25(31(2,3)4)35-30(43)47-32(5,6)7/h9-12,15,19,21,23-25H,1,13-14,16-18H2,2-8H3,(H,34,42)(H,35,43)(H,36,39)(H,37,41)/t19?,21-,24+,25-,33?/m1/s1
InChIKey
NFNLQSVWQVYOKW-NGERLTIISA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-methylsulfanylphenyl)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

721.2815 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.28878 227.3
[M+Na]+ 744.27072 222.0
[M-H]- 720.27422 232.5
[M+NH4]+ 739.31532 218.0
[M+K]+ 760.24466 220.1
[M+H-H2O]+ 704.27876 226.8
[M+HCOO]- 766.27970 227.9
[M+CH3COO]- 780.29535 277.5
[M+Na-2H]- 742.25617 241.6
[M]+ 721.28095 243.9
[M]- 721.28205 243.9
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.