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

1
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

patents stripe