CID 6481428

(trihydroxy-tetramethyl-oxo-[?]yl)methyl 2,2-dimethylpropanoate

Structural Information

Molecular Formula
C25H36O6
SMILES
C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)COC(=O)C(C)(C)C
InChI
InChI=1S/C25H36O6/c1-12-10-24-13(2)8-16-17(23(16,6)7)15(20(24)28)9-14(11-31-21(29)22(3,4)5)19(27)25(24,30)18(12)26/h9-10,13,15-19,26-27,30H,8,11H2,1-7H3/t13-,15+,16-,17+,18+,19-,24+,25-/m1/s1
InChIKey
XOEUTLJSYQWLKA-MFGNRLIHSA-N
Compound name
[(1S,4S,5R,6R,9S,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 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.2512 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.25848 192.1
[M+Na]+ 455.24042 200.5
[M-H]- 431.24392 197.3
[M+NH4]+ 450.28502 204.5
[M+K]+ 471.21436 198.3
[M+H-H2O]+ 415.24846 192.8
[M+HCOO]- 477.24940 197.7
[M+CH3COO]- 491.26505 231.9
[M+Na-2H]- 453.22587 192.9
[M]+ 432.25065 194.7
[M]- 432.25175 194.7
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.