CID 455067

Chembl450355

Structural Information

Molecular Formula
C36H56O4
SMILES
C[C@@H]1CC[C@H]2[C@@]([C@]1(CC[C@@]3(CCC[C@@]4([C@@H]3CCC(=C4CC5=C(C=CC(=C5)O)O)C)C)C)O)(CCCC(O2)(C)C)C
InChI
InChI=1S/C36H56O4/c1-24-10-14-30-33(5,17-9-18-34(30,6)28(24)23-26-22-27(37)12-13-29(26)38)20-21-36(39)25(2)11-15-31-35(36,7)19-8-16-32(3,4)40-31/h12-13,22,25,30-31,37-39H,8-11,14-21,23H2,1-7H3/t25-,30-,31+,33+,34+,35+,36-/m1/s1
InChIKey
IXMHVVOWESQOGA-DNXQUZTMSA-N
Compound name
2-[[(4aR,5S,8aR)-5-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

552.41785 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.42513 236.1
[M+Na]+ 575.40707 238.9
[M-H]- 551.41057 242.3
[M+NH4]+ 570.45167 248.4
[M+K]+ 591.38101 236.1
[M+H-H2O]+ 535.41511 226.3
[M+HCOO]- 597.41605 235.7
[M+CH3COO]- 611.43170 239.3
[M+Na-2H]- 573.39252 232.2
[M]+ 552.41730 228.4
[M]- 552.41840 228.4
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.