CID 145999344

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

Structural Information

Molecular Formula
C34H54O6
SMILES
CCCCCCCCCCCCCC(=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/C34H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(35)40-21-24-19-25-28-26(32(28,4)5)18-23(3)33(31(25)38)20-22(2)29(36)34(33,39)30(24)37/h19-20,23,25-26,28-30,36-37,39H,6-18,21H2,1-5H3/t23-,25?,26-,28+,29+,30-,33+,34-/m1/s1
InChIKey
CGRJYAVKQSSIMG-DIPLFDFMSA-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 tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.392 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.39928 221.5
[M+Na]+ 581.38122 226.6
[M-H]- 557.38472 224.9
[M+NH4]+ 576.42582 229.7
[M+K]+ 597.35516 222.4
[M+H-H2O]+ 541.38926 220.3
[M+HCOO]- 603.39020 225.8
[M+CH3COO]- 617.40585 250.8
[M+Na-2H]- 579.36667 217.6
[M]+ 558.39145 226.3
[M]- 558.39255 226.3
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.