CID 6479665

3-[(e)-3,5-dimethyl-2-oxo-hept-3-enyl]-3,6,8-trihydroxy-tetralin-1-one

Structural Information

Molecular Formula
C19H24O5
SMILES
CCC(C)/C=C(\C)/C(=O)CC1(CC2=C(C(=O)C1)C(=CC(=C2)O)O)O
InChI
InChI=1S/C19H24O5/c1-4-11(2)5-12(3)16(22)9-19(24)8-13-6-14(20)7-15(21)18(13)17(23)10-19/h5-7,11,20-21,24H,4,8-10H2,1-3H3/b12-5+
InChIKey
GRIHOAYZZZXMBV-LFYBBSHMSA-N
Compound name
3-[(E)-3,5-dimethyl-2-oxohept-3-enyl]-3,6,8-trihydroxy-2,4-dihydronaphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.16238 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.16966 177.2
[M+Na]+ 355.15160 182.7
[M-H]- 331.15510 177.1
[M+NH4]+ 350.19620 192.2
[M+K]+ 371.12554 178.9
[M+H-H2O]+ 315.15964 172.4
[M+HCOO]- 377.16058 189.2
[M+CH3COO]- 391.17623 206.9
[M+Na-2H]- 353.13705 175.4
[M]+ 332.16183 176.3
[M]- 332.16293 176.3
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.