CID 6481425

[dodecanoyloxy-dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] benzoate

Structural Information

Molecular Formula
C39H54O8
SMILES
CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)CO)O)O)OC(=O)C5=CC=CC=C5)C)C
InChI
InChI=1S/C39H54O8/c1-6-7-8-9-10-11-12-13-17-20-30(41)47-38-23-26(3)37-22-25(2)34(46-35(44)27-18-15-14-16-19-27)39(37,45)32(42)28(24-40)21-29(33(37)43)31(38)36(38,4)5/h14-16,18-19,21-22,26,29,31-32,34,40,42,45H,6-13,17,20,23-24H2,1-5H3/t26-,29+,31-,32-,34+,37+,38+,39+/m1/s1
InChIKey
JQTHPXTZPDJGLO-ULNHTPCISA-N
Compound name
[(1S,4S,5S,6R,9S,10R,12S,14R)-12-dodecanoyloxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

650.3819 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.38918 240.1
[M+Na]+ 673.37112 245.0
[M-H]- 649.37462 245.6
[M+NH4]+ 668.41572 246.3
[M+K]+ 689.34506 242.7
[M+H-H2O]+ 633.37916 238.5
[M+HCOO]- 695.38010 243.5
[M+CH3COO]- 709.39575 260.9
[M+Na-2H]- 671.35657 236.4
[M]+ 650.38135 246.0
[M]- 650.38245 246.0
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.