CID 101559802

1165640-46-9

Structural Information

Molecular Formula
C21H32O6
SMILES
CC12CC(CCC1O2)C(=O)OCC(C)(C)COC(=O)C3CCC4C(C3)(O4)C
InChI
InChI=1S/C21H32O6/c1-19(2,11-24-17(22)13-5-7-15-20(3,9-13)26-15)12-25-18(23)14-6-8-16-21(4,10-14)27-16/h13-16H,5-12H2,1-4H3
InChIKey
QNJUICLALGVWMC-UHFFFAOYSA-N
Compound name
[2,2-dimethyl-3-(1-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

1
Patents

380.21988 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.227156 195.6
[M+Na]+ 403.209098 199.5
[M-H]- 379.212604 203.0
[M+NH4]+ 398.253703 199.6
[M+K]+ 419.183038 203.0
[M+H-H2O]+ 363.217140 191.3
[M+HCOO]- 425.218081 200.8
[M+CH3COO]- 439.233731 225.1
[M+Na-2H]- 401.194546 197.6
[M]+ 380.21933142 203.5
[M]- 380.22042858 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

patents stripe