CID 15958645

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

Structural Information

Molecular Formula
C34H57N5O9S
SMILES
CCCCN(CCCC)C(=O)O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3
InChI
InChI=1S/C34H57N5O9S/c1-10-13-17-38(18-14-11-2)31(44)47-23-19-25(39(21-23)28(41)26(32(4,5)6)35-30(43)48-33(7,8)9)27(40)36-34(20-22(34)12-3)29(42)37-49(45,46)24-15-16-24/h12,22-26H,3,10-11,13-21H2,1-2,4-9H3,(H,35,43)(H,36,40)(H,37,42)/t22?,23-,25+,26-,34?/m1/s1
InChIKey
SZWCYDYXFBUQHW-DLHVLGMUSA-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,N-dibutylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

711.3877 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.39498 253.1
[M+Na]+ 734.37692 268.6
[M-H]- 710.38042 264.5
[M+NH4]+ 729.42152 269.5
[M+K]+ 750.35086 264.9
[M+H-H2O]+ 694.38496 253.6
[M+HCOO]- 756.38590 258.1
[M+CH3COO]- 770.40155 281.1
[M+Na-2H]- 732.36237 248.0
[M]+ 711.38715 264.9
[M]- 711.38825 264.9
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.