CID 21362924

7-oxabicyclo(4.1.0)heptane-3-carboxylic acid, 1-methyl-1-(6-methyl-7-oxabicyclo(4.1.0)hept-3-yl)ethyl ester

Structural Information

Molecular Formula
C17H26O4
SMILES
CC12CCC(CC1O2)C(C)(C)OC(=O)C3CCC4C(C3)O4
InChI
InChI=1S/C17H26O4/c1-16(2,11-6-7-17(3)14(9-11)20-17)21-15(18)10-4-5-12-13(8-10)19-12/h10-14H,4-9H2,1-3H3
InChIKey
BHSXLEBEFBJDRN-UHFFFAOYSA-N
Compound name
2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

294.1831 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.19038 176.6
[M+Na]+ 317.17232 181.8
[M-H]- 293.17582 184.7
[M+NH4]+ 312.21692 182.2
[M+K]+ 333.14626 183.9
[M+H-H2O]+ 277.18036 171.1
[M+HCOO]- 339.18130 184.3
[M+CH3COO]- 353.19695 212.4
[M+Na-2H]- 315.15777 179.7
[M]+ 294.18255 181.2
[M]- 294.18365 181.2
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

patents stripe