CID 15958605

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

Structural Information

Molecular Formula
C32H51N5O9S
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)NC4CCCCC4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H51N5O9S/c1-8-19-17-32(19,27(40)36-47(43,44)22-14-15-22)35-25(38)23-16-21(45-28(41)33-20-12-10-9-11-13-20)18-37(23)26(39)24(30(2,3)4)34-29(42)46-31(5,6)7/h8,19-24H,1,9-18H2,2-7H3,(H,33,41)(H,34,42)(H,35,38)(H,36,40)/t19?,21-,23+,24-,32?/m1/s1
InChIKey
LLEXOMVOTNXDJA-ODSHPZAISA-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-cyclohexylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

681.34076 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.34804 222.7
[M+Na]+ 704.32998 216.9
[M-H]- 680.33348 228.6
[M+NH4]+ 699.37458 214.7
[M+K]+ 720.30392 216.6
[M+H-H2O]+ 664.33802 223.1
[M+HCOO]- 726.33896 224.7
[M+CH3COO]- 740.35461 273.4
[M+Na-2H]- 702.31543 239.5
[M]+ 681.34021 227.8
[M]- 681.34131 227.8
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.