CID 15958679

[(3r,5s)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl] n-[5-acetyl-2-(1-piperidyl)phenyl]carbamate

Structural Information

Molecular Formula
C39H56N6O10S
SMILES
CC(=O)C1=CC(=C(C=C1)N2CCCCC2)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/C39H56N6O10S/c1-9-25-21-39(25,34(49)43-56(52,53)27-14-15-27)42-32(47)30-20-26(22-45(30)33(48)31(37(3,4)5)41-36(51)55-38(6,7)8)54-35(50)40-28-19-24(23(2)46)13-16-29(28)44-17-11-10-12-18-44/h9,13,16,19,25-27,30-31H,1,10-12,14-15,17-18,20-22H2,2-8H3,(H,40,50)(H,41,51)(H,42,47)(H,43,49)/t25?,26-,30+,31-,39?/m1/s1
InChIKey
SZDAEJIRUOSSKM-HDZCQNCHSA-N
Compound name
[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(5-acetyl-2-piperidin-1-ylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

800.37787 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.38515 233.1
[M+Na]+ 823.36709 242.0
[M-H]- 799.37059 235.6
[M+NH4]+ 818.41169 236.9
[M+K]+ 839.34103 230.2
[M+H-H2O]+ 783.37513 211.7
[M+HCOO]- 845.37607 238.6
[M+CH3COO]- 859.39172 292.4
[M+Na-2H]- 821.35254 256.7
[M]+ 800.37732 256.6
[M]- 800.37842 256.6
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.