CID 145999390

(trihydroxy-tetramethyl-oxo-[?]yl)methyl hexadecanoate

Structural Information

Molecular Formula
C36H58O6
SMILES
CCCCCCCCCCCCCCCC(=O)OCC1=CC2[C@H]3[C@H](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/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(37)42-23-26-21-27-30-28(34(30,4)5)20-25(3)35(33(27)40)22-24(2)31(38)36(35,41)32(26)39/h21-22,25,27-28,30-32,38-39,41H,6-20,23H2,1-5H3/t25-,27?,28-,30+,31+,32-,35+,36-/m1/s1
InChIKey
DSTCZBGJCUOFLM-UQJBGABGSA-N
Compound name
[(1S,4S,5R,6R,10R,12R,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 hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.42334 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.43062 227.7
[M+Na]+ 609.41256 232.1
[M-H]- 585.41606 230.8
[M+NH4]+ 604.45716 235.0
[M+K]+ 625.38650 227.7
[M+H-H2O]+ 569.42060 226.4
[M+HCOO]- 631.42154 231.5
[M+CH3COO]- 645.43719 254.9
[M+Na-2H]- 607.39801 223.1
[M]+ 586.42279 233.0
[M]- 586.42389 233.0
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.