CID 145999462

(acetoxymethyl-hydroxy-tetramethyl-oxo-[?]yl) (2e,4z)-deca-2,4-dienoate

Structural Information

Molecular Formula
C32H44O6
SMILES
CCCCC/C=C\C=C\C(=O)O[C@]12CC(=CC3[C@H]4[C@H](C4(C)C)C[C@H]([C@]1(C3=O)C=C([C@@H]2O)C)C)COC(=O)C
InChI
InChI=1S/C32H44O6/c1-7-8-9-10-11-12-13-14-26(34)38-32-18-23(19-37-22(4)33)16-24-27-25(30(27,5)6)15-21(3)31(32,29(24)36)17-20(2)28(32)35/h11-14,16-17,21,24-25,27-28,35H,7-10,15,18-19H2,1-6H3/b12-11-,14-13+/t21-,24?,25-,27+,28+,31+,32+/m1/s1
InChIKey
YYAUUFQGRLQOJR-HTEGOIGCSA-N
Compound name
[(1S,4S,5R,10R,12R,14R)-7-(acetyloxymethyl)-4-hydroxy-3,11,11,14-tetramethyl-15-oxo-5-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-deca-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.3138 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.32108 215.3
[M+Na]+ 547.30302 221.8
[M-H]- 523.30652 221.1
[M+NH4]+ 542.34762 225.3
[M+K]+ 563.27696 217.6
[M+H-H2O]+ 507.31106 214.3
[M+HCOO]- 569.31200 222.2
[M+CH3COO]- 583.32765 246.6
[M+Na-2H]- 545.28847 212.0
[M]+ 524.31325 219.7
[M]- 524.31435 219.7
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.