CID 15958633

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

Structural Information

Molecular Formula
C33H44F3N5O9S
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)C(F)(F)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H44F3N5O9S/c1-8-18-16-32(18,27(44)40-51(47,48)22-12-13-22)39-25(42)23-15-21(49-28(45)37-20-11-9-10-19(14-20)33(34,35)36)17-41(23)26(43)24(30(2,3)4)38-29(46)50-31(5,6)7/h8-11,14,18,21-24H,1,12-13,15-17H2,2-7H3,(H,37,45)(H,38,46)(H,39,42)(H,40,44)/t18?,21-,23+,24-,32?/m1/s1
InChIKey
VWIHOFIFMNFRBR-VFCKRJODSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[3-(trifluoromethyl)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

743.2812 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.28848 223.5
[M+Na]+ 766.27042 234.0
[M-H]- 742.27392 227.2
[M+NH4]+ 761.31502 252.9
[M+K]+ 782.24436 222.1
[M+H-H2O]+ 726.27846 203.7
[M+HCOO]- 788.27940 230.1
[M+CH3COO]- 802.29505 280.8
[M+Na-2H]- 764.25587 247.9
[M]+ 743.28065 247.0
[M]- 743.28175 247.0
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.