CID 12881464

6-(12-hydroxydodecyl)-2,3-dimethoxy-5-methyl-1,4-benzoquinone

Structural Information

Molecular Formula
C21H34O5
SMILES
CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCCCO
InChI
InChI=1S/C21H34O5/c1-16-17(19(24)21(26-3)20(25-2)18(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,4-15H2,1-3H3
InChIKey
VMHWZDULLBLUMS-UHFFFAOYSA-N
Compound name
2-(12-hydroxydodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

366.24063 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.24791 189.8
[M+Na]+ 389.22985 195.3
[M-H]- 365.23335 191.1
[M+NH4]+ 384.27445 202.5
[M+K]+ 405.20379 191.7
[M+H-H2O]+ 349.23789 182.5
[M+HCOO]- 411.23883 208.7
[M+CH3COO]- 425.25448 219.7
[M+Na-2H]- 387.21530 187.1
[M]+ 366.24008 198.6
[M]- 366.24118 198.6
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