CID 4558807

Dimethyl shelloate

Structural Information

Molecular Formula
C17H24O6
SMILES
CC1(C2CCC(C23CC1C(=CC3O)C(=O)OC)C(=O)OC)CO
InChI
InChI=1S/C17H24O6/c1-16(8-18)11-7-17(13(19)6-9(11)14(20)22-2)10(15(21)23-3)4-5-12(16)17/h6,10-13,18-19H,4-5,7-8H2,1-3H3
InChIKey
RPRKMIRJBCDBPO-UHFFFAOYSA-N
Compound name
dimethyl 10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.1573 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.16458 173.4
[M+Na]+ 347.14652 178.7
[M+NH4]+ 342.19112 181.9
[M+K]+ 363.12046 176.0
[M-H]- 323.15002 170.8
[M+Na-2H]- 345.13197 172.9
[M]+ 324.15675 173.1
[M]- 324.15785 173.1
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.