CID 5273781

Chembl426956

Structural Information

Molecular Formula
C23H20O7
SMILES
CC1=C(C=C2C=CC3=C(C2=C1C4=CC5=C(C=C4)OCO5)OCO3)C(=O)OCCCO
InChI
InChI=1S/C23H20O7/c1-13-16(23(25)26-8-2-7-24)9-14-4-6-18-22(30-12-28-18)21(14)20(13)15-3-5-17-19(10-15)29-11-27-17/h3-6,9-10,24H,2,7-8,11-12H2,1H3
InChIKey
XGFJAKUQBAAMRO-UHFFFAOYSA-N
Compound name
3-hydroxypropyl 9-(1,3-benzodioxol-5-yl)-8-methylbenzo[g][1,3]benzodioxole-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

408.1209 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.12818 193.3
[M+Na]+ 431.11012 201.3
[M-H]- 407.11362 204.5
[M+NH4]+ 426.15472 204.4
[M+K]+ 447.08406 202.0
[M+H-H2O]+ 391.11816 188.5
[M+HCOO]- 453.11910 207.3
[M+CH3COO]- 467.13475 204.0
[M+Na-2H]- 429.09557 195.1
[M]+ 408.12035 201.6
[M]- 408.12145 201.6
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