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]+ 341.17473 179.9
[M+Na]+ 363.15667 187.4
[M-H]- 339.16017 181.7
[M+NH4]+ 358.20127 194.0
[M+K]+ 379.13061 181.9
[M+H-H2O]+ 323.16471 173.9
[M+HCOO]- 385.16565 195.2
[M+CH3COO]- 399.18130 213.3
[M+Na-2H]- 361.14212 176.9
[M]+ 340.16690 181.6
[M]- 340.16800 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.