CID 480657

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

Structural Information

Molecular Formula
C34H46N4O11S
SMILES
CC(=O)NCC(=O)NCCC(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/C34H46N4O11S/c1-22(39)36-17-31(41)35-13-12-34(2,3)20-38(50(43,44)24-9-10-28-29(16-24)48-21-47-28)18-27(40)26(15-23-7-5-4-6-8-23)37-33(42)49-30-19-46-32-25(30)11-14-45-32/h4-10,16,25-27,30,32,40H,11-15,17-21H2,1-3H3,(H,35,41)(H,36,39)(H,37,42)/t25-,26-,27+,30-,32+/m0/s1
InChIKey
AEDLZCMBCCPDKU-LHUZQKNCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[(2-acetamidoacetyl)amino]-2,2-dimethylbutyl]-(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

718.2884 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.29568 266.5
[M+Na]+ 741.27762 268.6
[M-H]- 717.28112 270.4
[M+NH4]+ 736.32222 270.5
[M+K]+ 757.25156 277.4
[M+H-H2O]+ 701.28566 254.9
[M+HCOO]- 763.28660 271.2
[M+CH3COO]- 777.30225 284.9
[M+Na-2H]- 739.26307 285.7
[M]+ 718.28785 294.6
[M]- 718.28895 294.6
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.