CID 6157056

Nsc677580

Structural Information

Molecular Formula
C22H22O8
SMILES
COC1=CC(=CC2=C1OC(C2C(=O)OC)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)OC
InChI
InChI=1S/C22H22O8/c1-26-16-11-13(6-7-15(16)23)20-19(22(25)29-4)14-9-12(5-8-18(24)28-3)10-17(27-2)21(14)30-20/h5-11,19-20,23H,1-4H3/b8-5+
InChIKey
TUMXSJCAHHPAFR-VMPITWQZSA-N
Compound name
methyl 2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

414.13147 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13875 194.5
[M+Na]+ 437.12069 201.9
[M-H]- 413.12419 202.1
[M+NH4]+ 432.16529 205.9
[M+K]+ 453.09463 201.1
[M+H-H2O]+ 397.12873 187.3
[M+HCOO]- 459.12967 212.6
[M+CH3COO]- 473.14532 223.7
[M+Na-2H]- 435.10614 192.7
[M]+ 414.13092 203.5
[M]- 414.13202 203.5
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.