CID 135565950

5,8-dihydroxy-2-[(1r)-1-hydroxy-4-methyl-pent-3-enyl]naphthalene-1,4-dione

Structural Information

Molecular Formula
C16H16O5
SMILES
CC(=CC[C@H](C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O)O)C
InChI
InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17,20-21H,4H2,1-2H3/t10-/m1/s1
InChIKey
UNNKKUDWEASWDN-SNVBAGLBSA-N
Compound name
5,8-dihydroxy-6-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

751
References

0
Patents

288.09976 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10704 162.6
[M+Na]+ 311.08898 170.6
[M-H]- 287.09248 163.6
[M+NH4]+ 306.13358 177.8
[M+K]+ 327.06292 166.5
[M+H-H2O]+ 271.09702 157.3
[M+HCOO]- 333.09796 178.2
[M+CH3COO]- 347.11361 198.4
[M+Na-2H]- 309.07443 162.5
[M]+ 288.09921 162.7
[M]- 288.10031 162.7
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

No patent data available for this compound.