CID 510201

[(5s,5as,7r,8ar,9s)-9-acetoxy-5-hydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1h-azuleno[5,6-c]furan-7-yl]methyl (2r,3s)-3-benzamido-2-hydroxy-3-phenyl-propanoate

Structural Information

Molecular Formula
C33H37NO9
SMILES
CC(=O)O[C@H]1[C@@H]2C[C@@](C[C@@H]2[C@@](CC3=C1COC3=O)(C)O)(C)COC(=O)[C@@H]([C@H](C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O
InChI
InChI=1S/C33H37NO9/c1-19(35)43-28-23-14-32(2,16-25(23)33(3,40)15-22-24(28)17-41-30(22)38)18-42-31(39)27(36)26(20-10-6-4-7-11-20)34-29(37)21-12-8-5-9-13-21/h4-13,23,25-28,36,40H,14-18H2,1-3H3,(H,34,37)/t23-,25+,26+,27-,28+,32-,33+/m1/s1
InChIKey
IPBCJTQAYUJQIW-AYBVEWRISA-N
Compound name
[(5S,5aS,7R,8aR,9S)-9-acetyloxy-5-hydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

591.2468 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.25408 239.4
[M+Na]+ 614.23602 239.1
[M-H]- 590.23952 248.9
[M+NH4]+ 609.28062 247.0
[M+K]+ 630.20996 242.5
[M+H-H2O]+ 574.24406 234.5
[M+HCOO]- 636.24500 247.7
[M+CH3COO]- 650.26065 253.6
[M+Na-2H]- 612.22147 233.3
[M]+ 591.24625 238.8
[M]- 591.24735 238.8
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.