CID 15958693

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[[[[5-methyl-2-(2-thiazolyl)phenyl]amino]carbonyl]oxy]-, (4r)-

Structural Information

Molecular Formula
C36H48N6O9S2
SMILES
CC1=CC(=C(C=C1)C2=NC=CS2)NC(=O)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(CC4C=C)C(=O)NS(=O)(=O)C5CC5
InChI
InChI=1S/C36H48N6O9S2/c1-9-21-18-36(21,31(45)41-53(48,49)23-11-12-23)40-28(43)26-17-22(19-42(26)30(44)27(34(3,4)5)39-33(47)51-35(6,7)8)50-32(46)38-25-16-20(2)10-13-24(25)29-37-14-15-52-29/h9-10,13-16,21-23,26-27H,1,11-12,17-19H2,2-8H3,(H,38,46)(H,39,47)(H,40,43)(H,41,45)/t21?,22-,26+,27-,36?/m1/s1
InChIKey
HPIDIVPXYBWJSR-KHHYQYPRSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[5-methyl-2-(1,3-thiazol-2-yl)phenyl]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

772.2924 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.29968 225.1
[M+Na]+ 795.28162 237.5
[M-H]- 771.28512 229.3
[M+NH4]+ 790.32622 230.8
[M+K]+ 811.25556 227.4
[M+H-H2O]+ 755.28966 205.7
[M+HCOO]- 817.29060 232.5
[M+CH3COO]- 831.30625 283.7
[M+Na-2H]- 793.26707 245.4
[M]+ 772.29185 253.9
[M]- 772.29295 253.9
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.