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]+ 337.143446 180.8
[M+Na]+ 359.125388 185.7
[M-H]- 335.128894 184.1
[M+NH4]+ 354.169993 192.5
[M+K]+ 375.099328 179.5
[M+H-H2O]+ 319.133430 172.8
[M+HCOO]- 381.134371 199.4
[M+CH3COO]- 395.150021 205.8
[M+Na-2H]- 357.110836 180.4
[M]+ 336.13562142 180.9
[M]- 336.13671858 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.