CID 5469790

Nsc692954

Structural Information

Molecular Formula
C21H24O4
SMILES
CC1=C(C2=C(C(=C(C=C2)O)C/C=C(\C)/CCC=C(C)C)C(=O)C1=O)O
InChI
InChI=1S/C21H24O4/c1-12(2)6-5-7-13(3)8-9-15-17(22)11-10-16-18(15)21(25)20(24)14(4)19(16)23/h6,8,10-11,22-23H,5,7,9H2,1-4H3/b13-8+
InChIKey
HXEOEEIRQTWHQY-MDWZMJQESA-N
Compound name
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,7-dihydroxy-3-methylnaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.16745 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.174726 179.9
[M+Na]+ 363.156668 187.4
[M-H]- 339.160174 181.7
[M+NH4]+ 358.201273 194.0
[M+K]+ 379.130608 181.9
[M+H-H2O]+ 323.164710 173.9
[M+HCOO]- 385.165651 195.2
[M+CH3COO]- 399.181301 213.3
[M+Na-2H]- 361.142116 176.9
[M]+ 340.16690142 181.6
[M]- 340.16799858 181.6
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.