CID 10163591

Diethylhexyl syringylidenemalonate

Structural Information

Molecular Formula
C28H44O7
SMILES
CCCCC(CC)COC(=O)C(=CC1=CC(=C(C(=C1)OC)O)OC)C(=O)OCC(CC)CCCC
InChI
InChI=1S/C28H44O7/c1-7-11-13-20(9-3)18-34-27(30)23(28(31)35-19-21(10-4)14-12-8-2)15-22-16-24(32-5)26(29)25(17-22)33-6/h15-17,20-21,29H,7-14,18-19H2,1-6H3
InChIKey
NSBAXYINVVKQQI-UHFFFAOYSA-N
Compound name
bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

719
Patents

492.30872 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.31600 225.3
[M+Na]+ 515.29794 225.9
[M-H]- 491.30144 225.3
[M+NH4]+ 510.34254 224.2
[M+K]+ 531.27188 224.2
[M+H-H2O]+ 475.30598 216.8
[M+HCOO]- 537.30692 223.6
[M+CH3COO]- 551.32257 242.7
[M+Na-2H]- 513.28339 215.7
[M]+ 492.30817 236.0
[M]- 492.30927 236.0
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