CID 510193

[(5s,5as,8ar,9s)-5-hydroxy-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
C31H35NO6
SMILES
C[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)O
InChI
InChI=1S/C31H35NO6/c1-30(2)15-22-24(16-30)31(3,36)14-21-17-37-18-23(21)27(22)38-29(35)26(33)25(19-10-6-4-7-11-19)32-28(34)20-12-8-5-9-13-20/h4-13,17-18,22,24-27,33,36H,14-16H2,1-3H3,(H,32,34)/t22-,24+,25+,26-,27+,31+/m1/s1
InChIKey
AJHLDFGBMJBKAC-COHRIMOWSA-N
Compound name
[(5S,5aS,8aR,9S)-5-hydroxy-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

517.24646 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.25374 227.5
[M+Na]+ 540.23568 229.1
[M-H]- 516.23918 237.6
[M+NH4]+ 535.28028 238.5
[M+K]+ 556.20962 229.7
[M+H-H2O]+ 500.24372 222.1
[M+HCOO]- 562.24466 238.2
[M+CH3COO]- 576.26031 233.2
[M+Na-2H]- 538.22113 222.9
[M]+ 517.24591 225.1
[M]- 517.24701 225.1
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.