CID 15958688

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

Structural Information

Molecular Formula
C35H47N7O9S
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=C4N5C=CC=N5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H47N7O9S/c1-8-21-19-35(21,30(45)40-52(48,49)23-14-15-23)39-28(43)26-18-22(50-31(46)37-24-12-9-10-13-25(24)42-17-11-16-36-42)20-41(26)29(44)27(33(2,3)4)38-32(47)51-34(5,6)7/h8-13,16-17,21-23,26-27H,1,14-15,18-20H2,2-7H3,(H,37,46)(H,38,47)(H,39,43)(H,40,45)/t21?,22-,26+,27-,35?/m1/s1
InChIKey
XTGHZDQSFNGUHY-TUKAOCRNSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-pyrazol-1-ylphenyl)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

741.3156 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.32288 222.8
[M+Na]+ 764.30482 233.1
[M-H]- 740.30832 224.6
[M+NH4]+ 759.34942 226.9
[M+K]+ 780.27876 223.1
[M+H-H2O]+ 724.31286 201.3
[M+HCOO]- 786.31380 228.7
[M+CH3COO]- 800.32945 280.6
[M+Na-2H]- 762.29027 239.7
[M]+ 741.31505 246.4
[M]- 741.31615 246.4
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.