CID 15958681

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

Structural Information

Molecular Formula
C36H52N6O10S
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=C4N5CCOCC5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H52N6O10S/c1-8-22-20-36(22,31(45)40-53(48,49)24-13-14-24)39-29(43)27-19-23(21-42(27)30(44)28(34(2,3)4)38-33(47)52-35(5,6)7)51-32(46)37-25-11-9-10-12-26(25)41-15-17-50-18-16-41/h8-12,22-24,27-28H,1,13-21H2,2-7H3,(H,37,46)(H,38,47)(H,39,43)(H,40,45)/t22?,23-,27+,28-,36?/m1/s1
InChIKey
NWONOMMMFJHRAR-HHMXOWFTSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-morpholin-4-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

760.34656 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.35384 230.8
[M+Na]+ 783.33578 238.9
[M-H]- 759.33928 232.2
[M+NH4]+ 778.38038 234.3
[M+K]+ 799.30972 229.1
[M+H-H2O]+ 743.34382 210.9
[M+HCOO]- 805.34476 236.0
[M+CH3COO]- 819.36041 285.4
[M+Na-2H]- 781.32123 253.5
[M]+ 760.34601 252.3
[M]- 760.34711 252.3
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.