CID 487104

3-(10-hydroxy-9-oxodecyl)-2-methylnaphthalene-1,4-dione

Structural Information

Molecular Formula
C21H26O4
SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)CCCCCCCCC(=O)CO
InChI
InChI=1S/C21H26O4/c1-15-17(11-7-5-3-2-4-6-10-16(23)14-22)21(25)19-13-9-8-12-18(19)20(15)24/h8-9,12-13,22H,2-7,10-11,14H2,1H3
InChIKey
WCXGDQLNRZSPBD-UHFFFAOYSA-N
Compound name
2-(10-hydroxy-9-oxodecyl)-3-methylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.1831 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.19038 182.5
[M+Na]+ 365.17232 188.5
[M-H]- 341.17582 184.7
[M+NH4]+ 360.21692 196.6
[M+K]+ 381.14626 183.5
[M+H-H2O]+ 325.18036 175.2
[M+HCOO]- 387.18130 200.1
[M+CH3COO]- 401.19695 214.0
[M+Na-2H]- 363.15777 182.3
[M]+ 342.18255 186.7
[M]- 342.18365 186.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.