CID 15958617

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

Structural Information

Molecular Formula
C31H42Cl2N6O9S
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(=NC(=C4)Cl)Cl)NC(=O)OC(C)(C)C
InChI
InChI=1S/C31H42Cl2N6O9S/c1-8-16-14-31(16,26(42)38-49(45,46)19-9-10-19)37-24(40)20-13-18(47-27(43)34-17-11-21(32)35-22(33)12-17)15-39(20)25(41)23(29(2,3)4)36-28(44)48-30(5,6)7/h8,11-12,16,18-20,23H,1,9-10,13-15H2,2-7H3,(H,36,44)(H,37,40)(H,38,42)(H,34,35,43)/t16?,18-,20+,23-,31?/m1/s1
InChIKey
XIKGFKGDJCARES-WPZTWGBSSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2,6-dichloro-4-pyridinyl)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

744.2111 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.21838 197.3
[M+Na]+ 767.20032 207.5
[M-H]- 743.20382 199.6
[M+NH4]+ 762.24492 201.7
[M+K]+ 783.17426 223.1
[M+H-H2O]+ 727.20836 229.1
[M+HCOO]- 789.20930 204.2
[M+CH3COO]- 803.22495 278.7
[M+Na-2H]- 765.18577 222.0
[M]+ 744.21055 219.8
[M]- 744.21165 219.8
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.