CID 6452869

6-o-isobutyryl-butyrylhelenalin

Structural Information

Molecular Formula
C17H24O5
SMILES
C[C@H]1C[C@H]2[C@@H]([C@H]([C@@]3([C@@H]1C=CO3)C)OC(=O)C(C)C)C(=C)OO2
InChI
InChI=1S/C17H24O5/c1-9(2)16(18)20-15-14-11(4)21-22-13(14)8-10(3)12-6-7-19-17(12,15)5/h6-7,9-10,12-15H,4,8H2,1-3,5H3/t10-,12+,13-,14-,15+,17-/m0/s1
InChIKey
XNUKPHBHHJFWOV-NMBQJPEOSA-N
Compound name
[(1R,2R,3S,7S,8S,10S)-3,8-dimethyl-13-methylidene-4,11,12-trioxatricyclo[8.3.0.03,7]tridec-5-en-2-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.16238 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.169656 168.6
[M+Na]+ 331.151598 174.1
[M-H]- 307.155104 176.6
[M+NH4]+ 326.196203 186.0
[M+K]+ 347.125538 176.8
[M+H-H2O]+ 291.159640 166.5
[M+HCOO]- 353.160581 181.7
[M+CH3COO]- 367.176231 207.3
[M+Na-2H]- 329.137046 168.7
[M]+ 308.16183142 169.3
[M]- 308.16292858 169.3
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

No patent data available for this compound.