CID 479498

[(1r)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylbutanoate

Structural Information

Molecular Formula
C21H24O6
SMILES
CCC(C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
InChI
InChI=1S/C21H24O6/c1-5-12(4)21(26)27-17(9-6-11(2)3)13-10-16(24)18-14(22)7-8-15(23)19(18)20(13)25/h6-8,10,12,17,22-23H,5,9H2,1-4H3/t12?,17-/m1/s1
InChIKey
ODQATBANLZCROD-RGUGMKFQSA-N
Compound name
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

64
Patents

372.1573 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16458 184.9
[M+Na]+ 395.14652 190.6
[M-H]- 371.15002 186.4
[M+NH4]+ 390.19112 197.0
[M+K]+ 411.12046 187.7
[M+H-H2O]+ 355.15456 178.7
[M+HCOO]- 417.15550 198.6
[M+CH3COO]- 431.17115 218.4
[M+Na-2H]- 393.13197 180.6
[M]+ 372.15675 188.0
[M]- 372.15785 188.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.