CID 219996

Nsc2035

Structural Information

Molecular Formula
C23H28O3
SMILES
C1CCC2CC(CCC2C1)CCCC3=C(C4=CC=CC=C4C(=O)C3=O)O
InChI
InChI=1S/C23H28O3/c24-21-18-9-3-4-10-19(18)22(25)23(26)20(21)11-5-6-15-12-13-16-7-1-2-8-17(16)14-15/h3-4,9-10,15-17,24H,1-2,5-8,11-14H2
InChIKey
IFXSMZUKQQEJIZ-UHFFFAOYSA-N
Compound name
3-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propyl]-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

7
Patents

352.20386 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.21114 185.1
[M+Na]+ 375.19308 188.5
[M-H]- 351.19658 190.0
[M+NH4]+ 370.23768 198.8
[M+K]+ 391.16702 182.2
[M+H-H2O]+ 335.20112 176.2
[M+HCOO]- 397.20206 196.2
[M+CH3COO]- 411.21771 192.8
[M+Na-2H]- 373.17853 184.5
[M]+ 352.20331 178.7
[M]- 352.20441 178.7
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.