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]+ 295.190376 176.6
[M+Na]+ 317.172318 181.8
[M-H]- 293.175824 184.7
[M+NH4]+ 312.216923 182.2
[M+K]+ 333.146258 183.9
[M+H-H2O]+ 277.180360 171.1
[M+HCOO]- 339.181301 184.3
[M+CH3COO]- 353.196951 212.4
[M+Na-2H]- 315.157766 179.7
[M]+ 294.18255142 181.2
[M]- 294.18364858 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