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
1
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

literature stripe

Patent stripe

patents stripe