CID 15958651

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[[[(2,6-difluorophenyl)amino]carbonyl]oxy]-, (4r)-

Structural Information

Molecular Formula
C32H43F2N5O9S
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=CC=C4F)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H43F2N5O9S/c1-8-17-15-32(17,27(42)38-49(45,46)19-12-13-19)37-25(40)22-14-18(47-28(43)35-23-20(33)10-9-11-21(23)34)16-39(22)26(41)24(30(2,3)4)36-29(44)48-31(5,6)7/h8-11,17-19,22,24H,1,12-16H2,2-7H3,(H,35,43)(H,36,44)(H,37,40)(H,38,42)/t17?,18-,22+,24-,32?/m1/s1
InChIKey
VSHSVOUDCYUGAS-QQSSUETASA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2,6-difluorophenyl)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

711.27496 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.28224 223.6
[M+Na]+ 734.26418 231.0
[M-H]- 710.26768 224.2
[M+NH4]+ 729.30878 252.7
[M+K]+ 750.23812 218.9
[M+H-H2O]+ 694.27222 222.0
[M+HCOO]- 756.27316 227.4
[M+CH3COO]- 770.28881 278.5
[M+Na-2H]- 732.24963 245.6
[M]+ 711.27441 244.5
[M]- 711.27551 244.5
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.