CID 5468266

Nsc666854

Structural Information

Molecular Formula
C19H20O7
SMILES
COC1=CC(=CC(=C1O)O)CCCOC(=O)/C=C/C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C19H20O7/c1-25-17-11-13(10-16(22)19(17)24)3-2-8-26-18(23)7-5-12-4-6-14(20)15(21)9-12/h4-7,9-11,20-22,24H,2-3,8H2,1H3/b7-5+
InChIKey
RJMZYDWFEAALOW-FNORWQNLSA-N
Compound name
3-(3,4-dihydroxy-5-methoxyphenyl)propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.1209 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12818 182.0
[M+Na]+ 383.11012 188.5
[M-H]- 359.11362 183.8
[M+NH4]+ 378.15472 192.0
[M+K]+ 399.08406 184.5
[M+H-H2O]+ 343.11816 174.2
[M+HCOO]- 405.11910 199.2
[M+CH3COO]- 419.13475 206.8
[M+Na-2H]- 381.09557 181.1
[M]+ 360.12035 185.2
[M]- 360.12145 185.2
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.