CID 145989495

Chembl4289302

Structural Information

Molecular Formula
C31H34O5
SMILES
C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)OC(=O)C5=CC6=CC=CC=C6C=C5)C
InChI
InChI=1S/C31H34O5/c1-16-12-22-24-23(29(24,4)5)13-18(3)30(26(22)33)15-17(2)25(32)31(30,35)27(16)36-28(34)21-11-10-19-8-6-7-9-20(19)14-21/h6-12,14-15,18,22-25,27,32,35H,13H2,1-5H3/t18-,22+,23-,24+,25+,27-,30+,31-/m1/s1
InChIKey
QNCDCBSVJLLXBW-XUIYSJHMSA-N
Compound name
[(1S,4S,5R,6R,9S,10R,12R,14R)-4,5-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] naphthalene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.24063 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.24791 210.9
[M+Na]+ 509.22985 221.3
[M-H]- 485.23335 220.4
[M+NH4]+ 504.27445 222.7
[M+K]+ 525.20379 217.1
[M+H-H2O]+ 469.23789 209.5
[M+HCOO]- 531.23883 218.3
[M+CH3COO]- 545.25448 217.8
[M+Na-2H]- 507.21530 210.0
[M]+ 486.24008 212.9
[M]- 486.24118 212.9
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.