CID 480439

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{(2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl) 5-(ethylthiocarbonylamino)-2,2-dimethylpentyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C34H47N3O10S2
SMILES
CCSC(=O)NCCCC(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/C34H47N3O10S2/c1-4-48-33(40)35-15-8-14-34(2,3)21-37(49(41,42)24-11-12-28-29(18-24)46-22-45-28)19-27(38)26(17-23-9-6-5-7-10-23)36-32(39)47-30-20-44-31-25(30)13-16-43-31/h5-7,9-12,18,25-27,30-31,38H,4,8,13-17,19-22H2,1-3H3,(H,35,40)(H,36,39)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
MEEAYJBCTIGDFO-JIPUOCAHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[5-(ethylsulfanylcarbonylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.27026 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.27754 265.0
[M+Na]+ 744.25948 269.9
[M-H]- 720.26298 269.0
[M+NH4]+ 739.30408 269.9
[M+K]+ 760.23342 260.7
[M+H-H2O]+ 704.26752 259.5
[M+HCOO]- 766.26846 270.6
[M+CH3COO]- 780.28411 279.1
[M+Na-2H]- 742.24493 282.0
[M]+ 721.26971 294.5
[M]- 721.27081 294.5
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.