CID 193042

Dihydrocubebin

Structural Information

Molecular Formula
C20H22O6
SMILES
C1OC2=C(O1)C=C(C=C2)C[C@@H](CO)[C@@H](CC3=CC4=C(C=C3)OCO4)CO
InChI
InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1
InChIKey
JKCVMTYNARDGET-HOTGVXAUSA-N
Compound name
(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

11
Patents

358.14163 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.148906 183.3
[M+Na]+ 381.130848 187.8
[M-H]- 357.134354 191.1
[M+NH4]+ 376.175453 194.2
[M+K]+ 397.104788 188.8
[M+H-H2O]+ 341.138890 178.7
[M+HCOO]- 403.139831 195.9
[M+CH3COO]- 417.155481 193.0
[M+Na-2H]- 379.116296 184.8
[M]+ 358.14108142 187.7
[M]- 358.14217858 187.7
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