CID 372742

4-hydroxysapriparaquinone

Structural Information

Molecular Formula
C20H26O4
SMILES
CC1=C(C2=C(C=C1)C(=C(C(=O)C2=O)C(C)C)O)CCCC(C)(C)O
InChI
InChI=1S/C20H26O4/c1-11(2)15-17(21)14-9-8-12(3)13(7-6-10-20(4,5)24)16(14)19(23)18(15)22/h8-9,11,21,24H,6-7,10H2,1-5H3
InChIKey
JXUXYSQVWDPEEX-UHFFFAOYSA-N
Compound name
4-hydroxy-8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.1831 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19038 178.1
[M+Na]+ 353.17232 186.0
[M-H]- 329.17582 180.2
[M+NH4]+ 348.21692 192.8
[M+K]+ 369.14626 181.9
[M+H-H2O]+ 313.18036 172.7
[M+HCOO]- 375.18130 192.7
[M+CH3COO]- 389.19695 212.6
[M+Na-2H]- 351.15777 177.8
[M]+ 330.18255 181.2
[M]- 330.18365 181.2
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.