CID 270725

Nsc113455

Structural Information

Molecular Formula
C25H26O3
SMILES
C1CCC(CC1)C2=CC=C(C=C2)CCCC3=C(C4=CC=CC=C4C(=O)C3=O)O
InChI
InChI=1S/C25H26O3/c26-23-20-10-4-5-11-21(20)24(27)25(28)22(23)12-6-7-17-13-15-19(16-14-17)18-8-2-1-3-9-18/h4-5,10-11,13-16,18,26H,1-3,6-9,12H2
InChIKey
ZGXOROLZOSNLNM-UHFFFAOYSA-N
Compound name
3-[3-(4-cyclohexylphenyl)propyl]-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

374.1882 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.19548 191.7
[M+Na]+ 397.17742 196.3
[M-H]- 373.18092 199.6
[M+NH4]+ 392.22202 203.4
[M+K]+ 413.15136 189.5
[M+H-H2O]+ 357.18546 181.7
[M+HCOO]- 419.18640 206.7
[M+CH3COO]- 433.20205 200.0
[M+Na-2H]- 395.16287 191.2
[M]+ 374.18765 187.5
[M]- 374.18875 187.5
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.