CID 145985654

Chembl4277135

Structural Information

Molecular Formula
C28H34O6
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]4OC(=O)C5=CC=C(C=C5)OC)C)O)O)C
InChI
InChI=1S/C28H34O6/c1-14-11-19-21-20(26(21,4)5)12-16(3)27(23(19)30)13-15(2)24(28(27,32)22(14)29)34-25(31)17-7-9-18(33-6)10-8-17/h7-11,13,16,19-22,24,29,32H,12H2,1-6H3/t16-,19+,20-,21+,22-,24+,27+,28+/m1/s1
InChIKey
CFGCJICEMFPQRE-PBQDKQMHSA-N
Compound name
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

466.23553 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.24281 202.8
[M+Na]+ 489.22475 212.2
[M-H]- 465.22825 211.6
[M+NH4]+ 484.26935 214.5
[M+K]+ 505.19869 210.0
[M+H-H2O]+ 449.23279 201.7
[M+HCOO]- 511.23373 211.2
[M+CH3COO]- 525.24938 238.1
[M+Na-2H]- 487.21020 201.8
[M]+ 466.23498 206.1
[M]- 466.23608 206.1
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.