CID 6277002

Nsc639988

Structural Information

Molecular Formula
C21H22O7
SMILES
CCOC(=O)/C=C/C1=CC2=C(C=C1)OC(C(O2)CO)C3=CC(=C(C=C3)O)OC
InChI
InChI=1S/C21H22O7/c1-3-26-20(24)9-5-13-4-8-16-18(10-13)27-19(12-22)21(28-16)14-6-7-15(23)17(11-14)25-2/h4-11,19,21-23H,3,12H2,1-2H3/b9-5+
InChIKey
VYKTZMIJRSAJHA-WEVVVXLNSA-N
Compound name
ethyl (E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.13657 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14385 191.0
[M+Na]+ 409.12579 197.2
[M-H]- 385.12929 197.1
[M+NH4]+ 404.17039 199.5
[M+K]+ 425.09973 196.1
[M+H-H2O]+ 369.13383 182.3
[M+HCOO]- 431.13477 205.5
[M+CH3COO]- 445.15042 216.5
[M+Na-2H]- 407.11124 192.8
[M]+ 386.13602 195.8
[M]- 386.13712 195.8
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.