CID 176514982

[(1s,4s,5r,6r,9s,14r)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2e,4e)-deca-2,4-dienoate

Structural Information

Molecular Formula
C30H42O6
SMILES
CCCCC/C=C/C=C/C(=O)OCC1=C[C@H]2C3C(C3(C)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C
InChI
InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(31)36-17-20-15-21-24-22(28(24,4)5)14-19(3)29(27(21)34)16-18(2)25(32)30(29,35)26(20)33/h10-13,15-16,19,21-22,24-26,32-33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22?,24?,25+,26-,29+,30-/m1/s1
InChIKey
PDJLXCBLDTYKBP-LXGSWJCESA-N
Compound name
[(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.29813 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.30541 208.5
[M+Na]+ 521.28735 215.5
[M-H]- 497.29085 212.7
[M+NH4]+ 516.33195 218.6
[M+K]+ 537.26129 211.0
[M+H-H2O]+ 481.29539 207.9
[M+HCOO]- 543.29633 214.2
[M+CH3COO]- 557.31198 240.7
[M+Na-2H]- 519.27280 206.0
[M]+ 498.29758 211.3
[M]- 498.29868 211.3
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.