CID 369176

12-hydroxysapriparaquinone

Structural Information

Molecular Formula
C20H24O3
SMILES
CC1=C(C2=C(C=C1)C(=C(C(=O)C2=O)C(C)C)O)CCC=C(C)C
InChI
InChI=1S/C20H24O3/c1-11(2)7-6-8-14-13(5)9-10-15-17(14)20(23)19(22)16(12(3)4)18(15)21/h7,9-10,12,21H,6,8H2,1-5H3
InChIKey
BLUCWOJJYVHVNH-UHFFFAOYSA-N
Compound name
4-hydroxy-7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.17255 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17983 172.7
[M+Na]+ 335.16177 181.0
[M-H]- 311.16527 176.1
[M+NH4]+ 330.20637 188.8
[M+K]+ 351.13571 176.3
[M+H-H2O]+ 295.16981 166.8
[M+HCOO]- 357.17075 189.5
[M+CH3COO]- 371.18640 211.8
[M+Na-2H]- 333.14722 170.6
[M]+ 312.17200 175.3
[M]- 312.17310 175.3
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

No patent data available for this compound.