CID 502609

2-hydroxy-3-[4-(4-phenoxyphenyl)butyl]naphthalene-1,4-dione

Structural Information

Molecular Formula
C26H22O4
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)CCCCC3=C(C4=CC=CC=C4C(=O)C3=O)O
InChI
InChI=1S/C26H22O4/c27-24-21-11-6-7-12-22(21)25(28)26(29)23(24)13-5-4-8-18-14-16-20(17-15-18)30-19-9-2-1-3-10-19/h1-3,6-7,9-12,14-17,27H,4-5,8,13H2
InChIKey
GZHNGINMQHDQTJ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[4-(4-phenoxyphenyl)butyl]naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.1518 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.15908 197.1
[M+Na]+ 421.14102 204.0
[M-H]- 397.14452 206.0
[M+NH4]+ 416.18562 207.8
[M+K]+ 437.11496 197.4
[M+H-H2O]+ 381.14906 186.4
[M+HCOO]- 443.15000 216.1
[M+CH3COO]- 457.16565 222.2
[M+Na-2H]- 419.12647 199.1
[M]+ 398.15125 198.8
[M]- 398.15235 198.8
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.