CID 45360153

[7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate

Structural Information

Molecular Formula
C21H26O5
SMILES
CC(=O)OC(CCCCC1=CC(=C(C=C1)O)O)CCC2=CC=C(C=C2)O
InChI
InChI=1S/C21H26O5/c1-15(22)26-19(12-8-16-6-10-18(23)11-7-16)5-3-2-4-17-9-13-20(24)21(25)14-17/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3
InChIKey
HLPXMGYELYMAQM-UHFFFAOYSA-N
Compound name
[7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.178 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.185276 187.1
[M+Na]+ 381.167218 191.2
[M-H]- 357.170724 189.2
[M+NH4]+ 376.211823 197.5
[M+K]+ 397.141158 187.0
[M+H-H2O]+ 341.175260 179.0
[M+HCOO]- 403.176201 203.7
[M+CH3COO]- 417.191851 209.8
[M+Na-2H]- 379.152666 185.6
[M]+ 358.17745142 189.3
[M]- 358.17854858 189.3
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.