CID 510202

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

Structural Information

Molecular Formula
C31H35NO8
SMILES
C[C@]1(C[C@@H]2[C@H](C1)[C@@](CC3=C([C@@H]2OC(=O)[C@@H]([C@H](C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O)COC3=O)(C)O)CO
InChI
InChI=1S/C31H35NO8/c1-30(17-33)13-21-23(15-30)31(2,38)14-20-22(16-39-28(20)36)26(21)40-29(37)25(34)24(18-9-5-3-6-10-18)32-27(35)19-11-7-4-8-12-19/h3-12,21,23-26,33-34,38H,13-17H2,1-2H3,(H,32,35)/t21-,23+,24+,25-,26-,30-,31+/m1/s1
InChIKey
CGXSHOCUOUQNBN-MOWIQJLBSA-N
Compound name
[(5S,5aS,7R,8aR,9R)-5-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[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

549.23627 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.24355 231.2
[M+Na]+ 572.22549 231.7
[M-H]- 548.22899 239.8
[M+NH4]+ 567.27009 240.1
[M+K]+ 588.19943 233.5
[M+H-H2O]+ 532.23353 226.3
[M+HCOO]- 594.23447 239.4
[M+CH3COO]- 608.25012 244.7
[M+Na-2H]- 570.21094 226.0
[M]+ 549.23572 228.3
[M]- 549.23682 228.3
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.