CID 455431

Chembl171407

Structural Information

Molecular Formula
C18H24O6
SMILES
C[C@@H]1CCCC2(C1)[C@H](O[C@H](OO2)C3=CC=C(C=C3)C(=O)OC)OC
InChI
InChI=1S/C18H24O6/c1-12-5-4-10-18(11-12)17(21-3)22-16(23-24-18)14-8-6-13(7-9-14)15(19)20-2/h6-9,12,16-17H,4-5,10-11H2,1-3H3/t12-,16-,17+,18?/m1/s1
InChIKey
PQMKDDFBOFVLPS-GUPASQGTSA-N
Compound name
methyl 4-[(3R,5S,10R)-5-methoxy-10-methyl-1,2,4-trioxaspiro[5.5]undecan-3-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1573 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.16458 178.6
[M+Na]+ 359.14652 183.1
[M-H]- 335.15002 188.4
[M+NH4]+ 354.19112 190.0
[M+K]+ 375.12046 185.6
[M+H-H2O]+ 319.15456 170.5
[M+HCOO]- 381.15550 191.8
[M+CH3COO]- 395.17115 208.5
[M+Na-2H]- 357.13197 182.1
[M]+ 336.15675 179.4
[M]- 336.15785 179.4
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.