CID 14018332

7-hydroxyaustrobailignan 5

Structural Information

Molecular Formula
C20H22O5
SMILES
CC(CC1=CC2=C(C=C1)OCO2)C(C)C(C3=CC4=C(C=C3)OCO4)O
InChI
InChI=1S/C20H22O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13,20-21H,7,10-11H2,1-2H3
InChIKey
SDXLCXZRXWWAGW-UHFFFAOYSA-N
Compound name
1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

342.14673 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15401 182.3
[M+Na]+ 365.13595 187.2
[M-H]- 341.13945 191.5
[M+NH4]+ 360.18055 194.5
[M+K]+ 381.10989 188.8
[M+H-H2O]+ 325.14399 177.9
[M+HCOO]- 387.14493 195.2
[M+CH3COO]- 401.16058 192.6
[M+Na-2H]- 363.12140 182.6
[M]+ 342.14618 186.4
[M]- 342.14728 186.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe