CID 15958666

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

Structural Information

Molecular Formula
C38H49N5O10S
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=C4OC5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H49N5O10S/c1-8-23-21-38(23,33(46)42-54(49,50)26-18-19-26)41-31(44)28-20-25(22-43(28)32(45)30(36(2,3)4)40-35(48)53-37(5,6)7)52-34(47)39-27-16-12-13-17-29(27)51-24-14-10-9-11-15-24/h8-17,23,25-26,28,30H,1,18-22H2,2-7H3,(H,39,47)(H,40,48)(H,41,44)(H,42,46)/t23?,25-,28+,30-,38?/m1/s1
InChIKey
HACLDRYZGMBRJK-YDUCIHBBSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-phenoxyphenyl)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

767.32 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.32728 229.3
[M+Na]+ 790.30922 240.1
[M-H]- 766.31272 233.4
[M+NH4]+ 785.35382 234.3
[M+K]+ 806.28316 228.5
[M+H-H2O]+ 750.31726 208.3
[M+HCOO]- 812.31820 236.0
[M+CH3COO]- 826.33385 285.7
[M+Na-2H]- 788.29467 253.7
[M]+ 767.31945 255.7
[M]- 767.32055 255.7
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.