CID 131752689

1,9-bis(4-hydroxyphenyl)-2,7-nonadiene-4,6-dione

Structural Information

Molecular Formula
C21H20O4
SMILES
C1=CC(=CC=C1C/C=C/C(=O)CC(=O)/C=C\CC2=CC=C(C=C2)O)O
InChI
InChI=1S/C21H20O4/c22-18-11-7-16(8-12-18)3-1-5-20(24)15-21(25)6-2-4-17-9-13-19(23)14-10-17/h1-2,5-14,22-23H,3-4,15H2/b5-1-,6-2+
InChIKey
YIKBSQXTKGFYHB-SOSXVSKCSA-N
Compound name
(2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.13617 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14345 180.8
[M+Na]+ 359.12539 185.7
[M-H]- 335.12889 184.1
[M+NH4]+ 354.16999 192.5
[M+K]+ 375.09933 179.5
[M+H-H2O]+ 319.13343 172.8
[M+HCOO]- 381.13437 199.4
[M+CH3COO]- 395.15002 205.8
[M+Na-2H]- 357.11084 180.4
[M]+ 336.13562 180.9
[M]- 336.13672 180.9
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.