CID 480623

Methyl 4-[[6-[[(2r,3s)-3-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenyl-butyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-5,5-dimethyl-hexyl]amino]-4-oxo-butanoate

Structural Information

Molecular Formula
C37H51N3O12S
SMILES
CC(C)(CCCCNC(=O)CCC(=O)OC)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/C37H51N3O12S/c1-37(2,16-7-8-17-38-33(42)13-14-34(43)47-3)23-40(53(45,46)26-11-12-30-31(20-26)51-24-50-30)21-29(41)28(19-25-9-5-4-6-10-25)39-36(44)52-32-22-49-35-27(32)15-18-48-35/h4-6,9-12,20,27-29,32,35,41H,7-8,13-19,21-24H2,1-3H3,(H,38,42)(H,39,44)/t27-,28-,29+,32-,35+/m0/s1
InChIKey
IIJCCJRNGXZACE-FKPPIBEMSA-N
Compound name
methyl 4-[[6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-5,5-dimethylhexyl]amino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

761.31934 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.32662 270.9
[M+Na]+ 784.30856 273.2
[M-H]- 760.31206 275.0
[M+NH4]+ 779.35316 274.8
[M+K]+ 800.28250 280.2
[M+H-H2O]+ 744.31660 259.3
[M+HCOO]- 806.31754 275.4
[M+CH3COO]- 820.33319 289.4
[M+Na-2H]- 782.29401 288.5
[M]+ 761.31879 296.9
[M]- 761.31989 296.9
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.