CID 6438583

Ro 12-7310

Structural Information

Molecular Formula
C20H24O3
SMILES
CC1=CC(=C(C(=C1/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C)C)C)O
InChI
InChI=1S/C20H24O3/c1-13(7-6-8-14(2)11-20(22)23)9-10-18-15(3)12-19(21)17(5)16(18)4/h6-12,21H,1-5H3,(H,22,23)/b8-6+,10-9+,13-7+,14-11+
InChIKey
CAAFTBWHFUPDGX-OFCLTBKTSA-N
Compound name
(2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

312.17255 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17983 174.8
[M+Na]+ 335.16177 181.3
[M-H]- 311.16527 175.6
[M+NH4]+ 330.20637 189.0
[M+K]+ 351.13571 175.4
[M+H-H2O]+ 295.16981 169.2
[M+HCOO]- 357.17075 191.4
[M+CH3COO]- 371.18640 206.2
[M+Na-2H]- 333.14722 170.1
[M]+ 312.17200 175.2
[M]- 312.17310 175.2
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

patents stripe