CID 10041795

Chebi:227525

Structural Information

Molecular Formula
C20H18O4
SMILES
C1=CC=C(C(=C1)/C=C/C=C/C=C/C=C/C(=O)O)/C=C/C=C/C(=O)O
InChI
InChI=1S/C20H18O4/c21-19(22)15-6-4-2-1-3-5-11-17-12-7-8-13-18(17)14-9-10-16-20(23)24/h1-16H,(H,21,22)(H,23,24)/b3-1+,4-2+,11-5+,14-9+,15-6+,16-10+
InChIKey
KHEQKZOGJQXJFQ-JQIYXNCASA-N
Compound name
(2E,4E,6E,8E)-9-[2-[(1E,3E)-4-carboxybuta-1,3-dienyl]phenyl]nona-2,4,6,8-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

322.1205 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12778 177.5
[M+Na]+ 345.10972 182.3
[M-H]- 321.11322 177.1
[M+NH4]+ 340.15432 190.1
[M+K]+ 361.08366 174.3
[M+H-H2O]+ 305.11776 170.8
[M+HCOO]- 367.11870 195.9
[M+CH3COO]- 381.13435 199.9
[M+Na-2H]- 343.09517 175.9
[M]+ 322.11995 176.4
[M]- 322.12105 176.4
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.