CID 16138

Ep-289

Structural Information

Molecular Formula
C22H34O6
SMILES
CC1CC2C(O2)CC1COC(=O)CCCCC(=O)OCC3CC4C(O4)CC3C
InChI
InChI=1S/C22H34O6/c1-13-7-17-19(27-17)9-15(13)11-25-21(23)5-3-4-6-22(24)26-12-16-10-20-18(28-20)8-14(16)2/h13-20H,3-12H2,1-2H3
InChIKey
LMMDJMWIHPEQSJ-UHFFFAOYSA-N
Compound name
bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

9583
Patents

394.23553 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.242806 198.6
[M+Na]+ 417.224748 202.4
[M-H]- 393.228254 206.0
[M+NH4]+ 412.269353 199.3
[M+K]+ 433.198688 201.6
[M+H-H2O]+ 377.232790 191.5
[M+HCOO]- 439.233731 206.2
[M+CH3COO]- 453.249381 230.0
[M+Na-2H]- 415.210196 196.1
[M]+ 394.23498142 206.6
[M]- 394.23607858 206.6
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