CID 134817063

[(4r,7r)-4-[(1e,5e)-6-formyl-7-hydroxy-2-methyl-hepta-1,5-dienyl]-2,10-dioxo-3-oxaspiro[4.5]decan-7-yl] acetate

Structural Information

Molecular Formula
C20H26O7
SMILES
C/C(=C\[C@@H]1C2(C[C@@H](CCC2=O)OC(=O)C)CC(=O)O1)/CC/C=C(\CO)/C=O
InChI
InChI=1S/C20H26O7/c1-13(4-3-5-15(11-21)12-22)8-18-20(10-19(25)27-18)9-16(26-14(2)23)6-7-17(20)24/h5,8,11,16,18,22H,3-4,6-7,9-10,12H2,1-2H3/b13-8+,15-5-/t16-,18-,20?/m1/s1
InChIKey
FIOVTTCZCTUAQI-JDTKHTKGSA-N
Compound name
[(1R,9R)-1-[(1E,5E)-6-formyl-7-hydroxy-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.16785 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17513 187.2
[M+Na]+ 401.15707 190.4
[M-H]- 377.16057 190.5
[M+NH4]+ 396.20167 200.7
[M+K]+ 417.13101 188.5
[M+H-H2O]+ 361.16511 182.4
[M+HCOO]- 423.16605 200.0
[M+CH3COO]- 437.18170 213.8
[M+Na-2H]- 399.14252 183.0
[M]+ 378.16730 187.0
[M]- 378.16840 187.0
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.