CID 86395

Pentanedioic acid, bis((4-((ethenyloxy)methyl)cyclohexyl)methyl) ester

Structural Information

Molecular Formula
C25H40O6
SMILES
C=COCC1CCC(CC1)COC(=O)CCCC(=O)OCC2CCC(CC2)COC=C
InChI
InChI=1S/C25H40O6/c1-3-28-16-20-8-12-22(13-9-20)18-30-24(26)6-5-7-25(27)31-19-23-14-10-21(11-15-23)17-29-4-2/h3-4,20-23H,1-2,5-19H2
InChIKey
SDNBHBGJJPWRJG-UHFFFAOYSA-N
Compound name
bis[[4-(ethenoxymethyl)cyclohexyl]methyl] pentanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1095
Patents

436.2825 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.289776 209.6
[M+Na]+ 459.271718 207.1
[M-H]- 435.275224 212.1
[M+NH4]+ 454.316323 217.8
[M+K]+ 475.245658 204.3
[M+H-H2O]+ 419.279760 200.3
[M+HCOO]- 481.280701 221.4
[M+CH3COO]- 495.296351 229.0
[M+Na-2H]- 457.257166 202.8
[M]+ 436.28195142 209.2
[M]- 436.28304858 209.2
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