CID 101559803

2,2-dimethyl-3-((1-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy)propyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

Structural Information

Molecular Formula
C21H32O6
SMILES
CC12CCC(CC1O2)C(=O)OCC(C)(C)COC(=O)C3CCC4C(C3)(O4)C
InChI
InChI=1S/C21H32O6/c1-19(2,11-24-17(22)13-7-8-20(3)16(9-13)27-20)12-25-18(23)14-5-6-15-21(4,10-14)26-15/h13-16H,5-12H2,1-4H3
InChIKey
PMBRKZBHRZNYBF-UHFFFAOYSA-N
Compound name
[2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

380.21988 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.22716 195.6
[M+Na]+ 403.20910 199.5
[M-H]- 379.21260 203.0
[M+NH4]+ 398.25370 199.6
[M+K]+ 419.18304 203.0
[M+H-H2O]+ 363.21714 191.3
[M+HCOO]- 425.21808 200.8
[M+CH3COO]- 439.23373 225.1
[M+Na-2H]- 401.19455 197.6
[M]+ 380.21933 203.5
[M]- 380.22043 203.5
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.