CID 220996

Mls002637764

Structural Information

Molecular Formula
C22H24O6
SMILES
COC1=C(C=C(C=C1)C2C3COC(=O)C3CC4=CC(=C(C=C24)OC)OC)OC
InChI
InChI=1S/C22H24O6/c1-24-17-6-5-12(8-18(17)25-2)21-14-10-20(27-4)19(26-3)9-13(14)7-15-16(21)11-28-22(15)23/h5-6,8-10,15-16,21H,7,11H2,1-4H3
InChIKey
KRWVSKZISHTLQK-UHFFFAOYSA-N
Compound name
4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

384.1573 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.16458 189.2
[M+Na]+ 407.14652 197.6
[M-H]- 383.15002 198.7
[M+NH4]+ 402.19112 203.8
[M+K]+ 423.12046 195.9
[M+H-H2O]+ 367.15456 181.6
[M+HCOO]- 429.15550 206.8
[M+CH3COO]- 443.17115 222.8
[M+Na-2H]- 405.13197 189.7
[M]+ 384.15675 196.2
[M]- 384.15785 196.2
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

No patent data available for this compound.