CID 15958690

Ethyl 3-[[(3r,5s)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]-4-(1-piperidyl)benzoate

Structural Information

Molecular Formula
C40H58N6O11S
SMILES
CCOC(=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/C40H58N6O11S/c1-9-25-22-40(25,35(50)44-58(53,54)27-15-16-27)43-32(47)30-21-26(23-46(30)33(48)31(38(3,4)5)42-37(52)57-39(6,7)8)56-36(51)41-28-20-24(34(49)55-10-2)14-17-29(28)45-18-12-11-13-19-45/h9,14,17,20,25-27,30-31H,1,10-13,15-16,18-19,21-23H2,2-8H3,(H,41,51)(H,42,52)(H,43,47)(H,44,50)/t25?,26-,30+,31-,40?/m1/s1
InChIKey
KNPOXCDDPREOLR-AAEMCVKNSA-N
Compound name
ethyl 3-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]-4-piperidin-1-ylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

830.3884 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.39568 236.6
[M+Na]+ 853.37762 245.1
[M-H]- 829.38112 239.0
[M+NH4]+ 848.42222 240.2
[M+K]+ 869.35156 233.3
[M+H-H2O]+ 813.38566 215.1
[M+HCOO]- 875.38660 241.8
[M+CH3COO]- 889.40225 295.7
[M+Na-2H]- 851.36307 260.1
[M]+ 830.38785 259.0
[M]- 830.38895 259.0
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.