CID 465430

Dtxsid60939226

Structural Information

Molecular Formula
C23H20O7
SMILES
CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C23H20O7/c1-23(2,11-28-22(27)13-7-8-17-18(9-13)30-12-29-17)10-16-19(24)14-5-3-4-6-15(14)20(25)21(16)26/h3-9,24H,10-12H2,1-2H3
InChIKey
OBJIGRUMXMZJRX-UHFFFAOYSA-N
Compound name
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

10
Patents

408.1209 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.12818 193.7
[M+Na]+ 431.11012 201.0
[M-H]- 407.11362 202.5
[M+NH4]+ 426.15472 204.6
[M+K]+ 447.08406 200.0
[M+H-H2O]+ 391.11816 187.0
[M+HCOO]- 453.11910 208.0
[M+CH3COO]- 467.13475 222.8
[M+Na-2H]- 429.09557 196.7
[M]+ 408.12035 199.5
[M]- 408.12145 199.5
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