CID 15958680

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

Structural Information

Molecular Formula
C37H49N5O10S
SMILES
CC1=CC=C(O1)C2=CC=CC=C2NC(=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/C37H49N5O10S/c1-9-22-19-37(22,32(45)41-53(48,49)24-15-16-24)40-30(43)27-18-23(20-42(27)31(44)29(35(3,4)5)39-34(47)52-36(6,7)8)51-33(46)38-26-13-11-10-12-25(26)28-17-14-21(2)50-28/h9-14,17,22-24,27,29H,1,15-16,18-20H2,2-8H3,(H,38,46)(H,39,47)(H,40,43)(H,41,45)/t22?,23-,27+,29-,37?/m1/s1
InChIKey
POGNAFVMYMRZPV-SDMXIJJJSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(5-methylfuran-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

755.32 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.32728 230.5
[M+Na]+ 778.30922 240.8
[M-H]- 754.31272 235.4
[M+NH4]+ 773.35382 235.7
[M+K]+ 794.28316 233.3
[M+H-H2O]+ 738.31726 211.4
[M+HCOO]- 800.31820 237.3
[M+CH3COO]- 814.33385 284.8
[M+Na-2H]- 776.29467 253.0
[M]+ 755.31945 255.8
[M]- 755.32055 255.8
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.