CID 15958650

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

Structural Information

Molecular Formula
C32H44FN5O9S
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=C4F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H44FN5O9S/c1-8-18-16-32(18,27(41)37-48(44,45)20-13-14-20)36-25(39)23-15-19(46-28(42)34-22-12-10-9-11-21(22)33)17-38(23)26(40)24(30(2,3)4)35-29(43)47-31(5,6)7/h8-12,18-20,23-24H,1,13-17H2,2-7H3,(H,34,42)(H,35,43)(H,36,39)(H,37,41)/t18?,19-,23+,24-,32?/m1/s1
InChIKey
GGXYAZQNRNUBON-ZDQXJIIESA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-fluorophenyl)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

693.28436 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.29164 224.1
[M+Na]+ 716.27358 220.8
[M-H]- 692.27708 230.2
[M+NH4]+ 711.31818 215.8
[M+K]+ 732.24752 219.4
[M+H-H2O]+ 676.28162 223.1
[M+HCOO]- 738.28256 228.7
[M+CH3COO]- 752.29821 275.4
[M+Na-2H]- 714.25903 241.5
[M]+ 693.28381 240.6
[M]- 693.28491 240.6
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.