CID 146000496

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

Structural Information

Molecular Formula
C30H46O6
SMILES
CCCCCCCCCC(=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/C30H46O6/c1-6-7-8-9-10-11-12-13-23(31)36-17-20-15-21-24-22(28(24,4)5)14-19(3)29(27(21)34)16-18(2)25(32)30(29,35)26(20)33/h15-16,19,21-22,24-26,32-33,35H,6-14,17H2,1-5H3/t19-,21?,22-,24+,25+,26-,29+,30-/m1/s1
InChIKey
ZNSZMBGAKDLHFK-VLXVXELASA-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 decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.32944 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.33672 208.8
[M+Na]+ 525.31866 215.3
[M-H]- 501.32216 212.9
[M+NH4]+ 520.36326 218.8
[M+K]+ 541.29260 211.6
[M+H-H2O]+ 485.32670 208.1
[M+HCOO]- 547.32764 214.2
[M+CH3COO]- 561.34329 242.5
[M+Na-2H]- 523.30411 206.4
[M]+ 502.32889 212.8
[M]- 502.32999 212.8
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.