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

6
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

literature stripe

Patent stripe

patents stripe