CID 510194

[(5s,5as,8ar,9s)-5-ethoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-yl] (2r,3s)-3-benzamido-2-hydroxy-3-phenyl-propanoate

Structural Information

Molecular Formula
C33H39NO6
SMILES
CCO[C@]1(CC2=COC=C2[C@H]([C@H]3[C@@H]1CC(C3)(C)C)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O)C
InChI
InChI=1S/C33H39NO6/c1-5-39-33(4)16-23-19-38-20-25(23)29(24-17-32(2,3)18-26(24)33)40-31(37)28(35)27(21-12-8-6-9-13-21)34-30(36)22-14-10-7-11-15-22/h6-15,19-20,24,26-29,35H,5,16-18H2,1-4H3,(H,34,36)/t24-,26+,27+,28-,29+,33+/m1/s1
InChIKey
ZGUMQEAVGLBEIU-HCZVRZFPSA-N
Compound name
[(5S,5aS,8aR,9S)-5-ethoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

545.2777 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.28498 235.7
[M+Na]+ 568.26692 236.8
[M-H]- 544.27042 246.5
[M+NH4]+ 563.31152 246.1
[M+K]+ 584.24086 237.5
[M+H-H2O]+ 528.27496 229.6
[M+HCOO]- 590.27590 247.1
[M+CH3COO]- 604.29155 247.9
[M+Na-2H]- 566.25237 230.3
[M]+ 545.27715 235.2
[M]- 545.27825 235.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.