CID 480671

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-3-[[6-[(2-acetamidoacetyl)amino]-2,2-dimethyl-hexyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C36H50N4O11S
SMILES
CC(=O)NCC(=O)NCCCCC(C)(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C36H50N4O11S/c1-24(41)38-19-33(43)37-15-8-7-14-36(2,3)22-40(52(45,46)26-11-12-30-31(18-26)50-23-49-30)20-29(42)28(17-25-9-5-4-6-10-25)39-35(44)51-32-21-48-34-27(32)13-16-47-34/h4-6,9-12,18,27-29,32,34,42H,7-8,13-17,19-23H2,1-3H3,(H,37,43)(H,38,41)(H,39,44)/t27-,28-,29+,32-,34+/m0/s1
InChIKey
MKVLGYKFHBZWHN-NKXYWIOLSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[6-[(2-acetamidoacetyl)amino]-2,2-dimethylhexyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.3197 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.32698 271.9
[M+Na]+ 769.30892 274.0
[M-H]- 745.31242 275.8
[M+NH4]+ 764.35352 275.9
[M+K]+ 785.28286 282.6
[M+H-H2O]+ 729.31696 260.1
[M+HCOO]- 791.31790 276.5
[M+CH3COO]- 805.33355 290.0
[M+Na-2H]- 767.29437 291.3
[M]+ 746.31915 300.1
[M]- 746.32025 300.1
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.