CID 15958615

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

Structural Information

Molecular Formula
C32H42F3N5O9S
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=C(C(=C(C=C4)F)F)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H42F3N5O9S/c1-8-16-14-32(16,27(43)39-50(46,47)18-9-10-18)38-25(41)21-13-17(48-28(44)36-20-12-11-19(33)22(34)23(20)35)15-40(21)26(42)24(30(2,3)4)37-29(45)49-31(5,6)7/h8,11-12,16-18,21,24H,1,9-10,13-15H2,2-7H3,(H,36,44)(H,37,45)(H,38,41)(H,39,43)/t16?,17-,21+,24-,32?/m1/s1
InChIKey
BOKFSHUGKPGGMM-PMFJICPVSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2,3,4-trifluorophenyl)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

729.26556 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.27284 224.6
[M+Na]+ 752.25478 235.0
[M-H]- 728.25828 228.2
[M+NH4]+ 747.29938 229.4
[M+K]+ 768.22872 223.4
[M+H-H2O]+ 712.26282 205.5
[M+HCOO]- 774.26376 231.2
[M+CH3COO]- 788.27941 281.5
[M+Na-2H]- 750.24023 249.7
[M]+ 729.26501 248.4
[M]- 729.26611 248.4
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.