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

2
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

patents stripe