CID 6481427

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

Structural Information

Molecular Formula
C30H44O7
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]4OC(=O)C(C)(C)C)C)O)O)COC(=O)C(C)(C)C
InChI
InChI=1S/C30H44O7/c1-15-13-29-16(2)11-19-20(28(19,9)10)18(22(29)32)12-17(14-36-24(33)26(3,4)5)21(31)30(29,35)23(15)37-25(34)27(6,7)8/h12-13,16,18-21,23,31,35H,11,14H2,1-10H3/t16-,18+,19-,20+,21-,23+,29+,30+/m1/s1
InChIKey
GPBOZDTUSPZBQY-RIMUIOBVSA-N
Compound name
[(1S,4S,5S,6R,9S,10R,12R,14R)-4-(2,2-dimethylpropanoyloxy)-5,6-dihydroxy-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

516.3087 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.31598 208.1
[M+Na]+ 539.29792 215.0
[M-H]- 515.30142 213.5
[M+NH4]+ 534.34252 218.3
[M+K]+ 555.27186 214.5
[M+H-H2O]+ 499.30596 209.5
[M+HCOO]- 561.30690 211.8
[M+CH3COO]- 575.32255 245.2
[M+Na-2H]- 537.28337 208.6
[M]+ 516.30815 213.0
[M]- 516.30925 213.0
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.