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]+ 333.169656 177.2
[M+Na]+ 355.151598 182.7
[M-H]- 331.155104 177.1
[M+NH4]+ 350.196203 192.2
[M+K]+ 371.125538 178.9
[M+H-H2O]+ 315.159640 172.4
[M+HCOO]- 377.160581 189.2
[M+CH3COO]- 391.176231 206.9
[M+Na-2H]- 353.137046 175.4
[M]+ 332.16183142 176.3
[M]- 332.16292858 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.