CID 3069073

84272-99-1

Structural Information

Molecular Formula
C19H20O6
SMILES
CCC(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
InChI
InChI=1S/C19H20O6/c1-4-16(23)25-15(8-5-10(2)3)11-9-14(22)17-12(20)6-7-13(21)18(17)19(11)24/h5-7,9,15,20-21H,4,8H2,1-3H3
InChIKey
DLBQFLWCDFTEQG-UHFFFAOYSA-N
Compound name
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

344.12598 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.133256 176.5
[M+Na]+ 367.115198 183.3
[M-H]- 343.118704 178.3
[M+NH4]+ 362.159803 189.8
[M+K]+ 383.089138 180.2
[M+H-H2O]+ 327.123240 170.3
[M+HCOO]- 389.124181 191.9
[M+CH3COO]- 403.139831 211.5
[M+Na-2H]- 365.100646 174.3
[M]+ 344.12543142 179.5
[M]- 344.12652858 179.5
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

patents stripe