CID 492236

Diethyl (1r,2s)-1-(1,3-benzodioxol-5-yl)-6,7,8-trimethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate

Structural Information

Molecular Formula
C26H28O9
SMILES
CCOC(=O)[C@H]1[C@@H](C2=C(C(=C(C=C2C=C1C(=O)OCC)OC)OC)OC)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C26H28O9/c1-6-32-25(27)16-10-15-12-19(29-3)23(30-4)24(31-5)21(15)20(22(16)26(28)33-7-2)14-8-9-17-18(11-14)35-13-34-17/h8-12,20,22H,6-7,13H2,1-5H3/t20-,22-/m1/s1
InChIKey
XWNDJZSDXGOARH-IFMALSPDSA-N
Compound name
diethyl (1R,2S)-1-(1,3-benzodioxol-5-yl)-6,7,8-trimethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.17334 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.18062 214.0
[M+Na]+ 507.16256 220.4
[M-H]- 483.16606 223.9
[M+NH4]+ 502.20716 222.6
[M+K]+ 523.13650 222.0
[M+H-H2O]+ 467.17060 205.9
[M+HCOO]- 529.17154 229.2
[M+CH3COO]- 543.18719 241.3
[M+Na-2H]- 505.14801 212.5
[M]+ 484.17279 226.5
[M]- 484.17389 226.5
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.