CID 15958643

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

Structural Information

Molecular Formula
C30H49N5O9S
SMILES
CCN(CC)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/C30H49N5O9S/c1-10-18-16-30(18,25(38)33-45(41,42)20-13-14-20)32-23(36)21-15-19(43-27(40)34(11-2)12-3)17-35(21)24(37)22(28(4,5)6)31-26(39)44-29(7,8)9/h10,18-22H,1,11-17H2,2-9H3,(H,31,39)(H,32,36)(H,33,38)/t18?,19-,21+,22-,30?/m1/s1
InChIKey
UGCNEYFYWKYEGD-SFUGMPFKSA-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-diethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.3251 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.33238 241.3
[M+Na]+ 678.31432 257.4
[M-H]- 654.31782 253.9
[M+NH4]+ 673.35892 257.8
[M+K]+ 694.28826 252.4
[M+H-H2O]+ 638.32236 242.2
[M+HCOO]- 700.32330 247.7
[M+CH3COO]- 714.33895 272.3
[M+Na-2H]- 676.29977 237.6
[M]+ 655.32455 253.0
[M]- 655.32565 253.0
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.