CID 131752799

7-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione

Structural Information

Molecular Formula
C21H22O7
SMILES
COC1=C(C=CC(=C1)/C=C\C(=O)CC(=O)CC(C2=CC(=C(C=C2)O)OC)O)O
InChI
InChI=1S/C21H22O7/c1-27-20-9-13(4-7-17(20)24)3-6-15(22)11-16(23)12-19(26)14-5-8-18(25)21(10-14)28-2/h3-10,19,24-26H,11-12H2,1-2H3/b6-3-
InChIKey
NKDVMZOMVJQUDC-UTCJRWHESA-N
Compound name
(Z)-7-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.13657 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14385 188.8
[M+Na]+ 409.12579 193.6
[M-H]- 385.12929 191.3
[M+NH4]+ 404.17039 197.8
[M+K]+ 425.09973 190.5
[M+H-H2O]+ 369.13383 180.7
[M+HCOO]- 431.13477 205.0
[M+CH3COO]- 445.15042 215.3
[M+Na-2H]- 407.11124 185.8
[M]+ 386.13602 192.3
[M]- 386.13712 192.3
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.