CID 135565816

1,4-naphthalenedione, 2-[(1r)-1-(acetyloxy)-4-methyl-3-penten-1-yl]-5,8-dihydroxy-

Structural Information

Molecular Formula
C18H18O6
SMILES
CC(=CC[C@H](C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O)OC(=O)C)C
InChI
InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,22-23H,7H2,1-3H3/t15-/m1/s1
InChIKey
ZSHRYNLKHZXANX-OAHLLOKOSA-N
Compound name
[(1R)-1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

330.11035 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.117626 171.8
[M+Na]+ 353.099568 179.1
[M-H]- 329.103074 173.9
[M+NH4]+ 348.144173 185.7
[M+K]+ 369.073508 176.2
[M+H-H2O]+ 313.107610 165.9
[M+HCOO]- 375.108551 187.6
[M+CH3COO]- 389.124201 208.5
[M+Na-2H]- 351.085016 170.2
[M]+ 330.10980142 174.5
[M]- 330.11089858 174.5
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.