CID 492235

Diethyl (7s,8r)-8-(1,3-benzodioxol-5-yl)-7,8-dihydrobenzo[f][1,3]benzodioxole-6,7-dicarboxylate

Structural Information

Molecular Formula
C24H22O8
SMILES
CCOC(=O)[C@H]1[C@@H](C2=CC3=C(C=C2C=C1C(=O)OCC)OCO3)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C24H22O8/c1-3-27-23(25)16-7-14-9-19-20(32-12-31-19)10-15(14)21(22(16)24(26)28-4-2)13-5-6-17-18(8-13)30-11-29-17/h5-10,21-22H,3-4,11-12H2,1-2H3/t21-,22-/m1/s1
InChIKey
LAHFZPLRDDWXRK-FGZHOGPDSA-N
Compound name
diethyl (7S,8R)-8-(1,3-benzodioxol-5-yl)-7,8-dihydrobenzo[f][1,3]benzodioxole-6,7-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.13147 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.13875 200.6
[M+Na]+ 461.12069 207.1
[M-H]- 437.12419 212.4
[M+NH4]+ 456.16529 210.7
[M+K]+ 477.09463 209.2
[M+H-H2O]+ 421.12873 195.7
[M+HCOO]- 483.12967 213.5
[M+CH3COO]- 497.14532 210.6
[M+Na-2H]- 459.10614 200.6
[M]+ 438.13092 209.4
[M]- 438.13202 209.4
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.