CID 42607614

3',4'-dihydrooxepino-6'-hydroxybutein

Structural Information

Molecular Formula
C20H18O6
SMILES
CC1=CCC2=C(C=C(C(=C2O)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)OC1
InChI
InChI=1S/C20H18O6/c1-11-2-5-13-18(26-10-11)9-17(24)19(20(13)25)15(22)7-4-12-3-6-14(21)16(23)8-12/h2-4,6-9,21,23-25H,5,10H2,1H3/b7-4+
InChIKey
JNDKJNCDJCKGNJ-QPJJXVBHSA-N
Compound name
(E)-1-(6,8-dihydroxy-3-methyl-2,5-dihydro-1-benzoxepin-7-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.11035 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11763 180.2
[M+Na]+ 377.09957 186.3
[M-H]- 353.10307 185.3
[M+NH4]+ 372.14417 189.9
[M+K]+ 393.07351 188.3
[M+H-H2O]+ 337.10761 174.7
[M+HCOO]- 399.10855 194.1
[M+CH3COO]- 413.12420 208.3
[M+Na-2H]- 375.08502 180.9
[M]+ 354.10980 178.1
[M]- 354.11090 178.1
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.