CID 15958685

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

Structural Information

Molecular Formula
C36H48N6O9S
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=C4N5C=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H48N6O9S/c1-8-22-20-36(22,31(45)40-52(48,49)24-15-16-24)39-29(43)27-19-23(50-32(46)37-25-13-9-10-14-26(25)41-17-11-12-18-41)21-42(27)30(44)28(34(2,3)4)38-33(47)51-35(5,6)7/h8-14,17-18,22-24,27-28H,1,15-16,19-21H2,2-7H3,(H,37,46)(H,38,47)(H,39,43)(H,40,45)/t22?,23-,27+,28-,36?/m1/s1
InChIKey
LUODDQLEAHRXHO-HHMXOWFTSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-pyrrol-1-ylphenyl)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

740.3204 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.32768 224.1
[M+Na]+ 763.30962 234.9
[M-H]- 739.31312 227.5
[M+NH4]+ 758.35422 228.8
[M+K]+ 779.28356 225.7
[M+H-H2O]+ 723.31766 202.9
[M+HCOO]- 785.31860 230.6
[M+CH3COO]- 799.33425 280.8
[M+Na-2H]- 761.29507 243.5
[M]+ 740.31985 248.8
[M]- 740.32095 248.8
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.