CID 480619

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

Structural Information

Molecular Formula
C38H55N3O10S
SMILES
CC(C)(C)CC(=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/C38H55N3O10S/c1-37(2,3)21-34(43)39-17-10-9-16-38(4,5)24-41(52(45,46)27-13-14-31-32(20-27)50-25-49-31)22-30(42)29(19-26-11-7-6-8-12-26)40-36(44)51-33-23-48-35-28(33)15-18-47-35/h6-8,11-14,20,28-30,33,35,42H,9-10,15-19,21-25H2,1-5H3,(H,39,43)(H,40,44)/t28-,29-,30+,33-,35+/m0/s1
InChIKey
KSFMDVLMOWCBNN-DPTDKKPSSA-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-[6-(3,3-dimethylbutanoylamino)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.36084 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.36812 270.7
[M+Na]+ 768.35006 274.6
[M-H]- 744.35356 274.7
[M+NH4]+ 763.39466 274.9
[M+K]+ 784.32400 280.5
[M+H-H2O]+ 728.35810 258.9
[M+HCOO]- 790.35904 275.6
[M+CH3COO]- 804.37469 287.6
[M+Na-2H]- 766.33551 288.0
[M]+ 745.36029 296.6
[M]- 745.36139 296.6
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.