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 175.1
[M+Na]+ 347.14652 181.7
[M-H]- 323.15002 176.8
[M+NH4]+ 342.19112 197.9
[M+K]+ 363.12046 179.1
[M+H-H2O]+ 307.15456 172.9
[M+HCOO]- 369.15550 188.5
[M+CH3COO]- 383.17115 203.8
[M+Na-2H]- 345.13197 174.8
[M]+ 324.15675 177.7
[M]- 324.15785 177.7
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.