CID 6481424

(2,2-dimethylpropanoyloxymethyl-trihydroxy-tetramethyl-oxo-[?]yl) dodecanoate

Structural Information

Molecular Formula
C37H58O8
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)COC(=O)C(C)(C)C)O)O)O)C)C
InChI
InChI=1S/C37H58O8/c1-9-10-11-12-13-14-15-16-17-18-27(38)45-36-21-24(3)35-20-23(2)29(39)37(35,43)30(40)25(22-44-32(42)33(4,5)6)19-26(31(35)41)28(36)34(36,7)8/h19-20,24,26,28-30,39-40,43H,9-18,21-22H2,1-8H3/t24-,26+,28-,29+,30-,35+,36+,37-/m1/s1
InChIKey
YAFCXYBXVKEMIW-IFNFRMCISA-N
Compound name
[(1S,4S,5R,6R,9S,10R,12S,14R)-7-(2,2-dimethylpropanoyloxymethyl)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

630.41315 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.42043 232.2
[M+Na]+ 653.40237 236.7
[M-H]- 629.40587 235.2
[M+NH4]+ 648.44697 239.5
[M+K]+ 669.37631 234.8
[M+H-H2O]+ 613.41041 232.7
[M+HCOO]- 675.41135 233.7
[M+CH3COO]- 689.42700 259.3
[M+Na-2H]- 651.38782 230.1
[M]+ 630.41260 239.3
[M]- 630.41370 239.3
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

patents stripe