CID 270723

17089-14-4

Structural Information

Molecular Formula
C26H28O3
SMILES
C1CCCC(CC1)C2=CC=C(C=C2)CCCC3=C(C4=CC=CC=C4C(=O)C3=O)O
InChI
InChI=1S/C26H28O3/c27-24-21-11-5-6-12-22(21)25(28)26(29)23(24)13-7-8-18-14-16-20(17-15-18)19-9-3-1-2-4-10-19/h5-6,11-12,14-17,19,27H,1-4,7-10,13H2
InChIKey
AXNYBYBGUREGTC-UHFFFAOYSA-N
Compound name
3-[3-(4-cycloheptylphenyl)propyl]-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.20386 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.21114 196.4
[M+Na]+ 411.19308 199.6
[M-H]- 387.19658 205.2
[M+NH4]+ 406.23768 207.0
[M+K]+ 427.16702 197.7
[M+H-H2O]+ 371.20112 188.9
[M+HCOO]- 433.20206 210.9
[M+CH3COO]- 447.21771 204.1
[M+Na-2H]- 409.17853 195.1
[M]+ 388.20331 189.9
[M]- 388.20441 189.9
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.