CID 155569680

Chembl4593987

Structural Information

Molecular Formula
C22H30O4
SMILES
CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/C(=O)O)O
InChI
InChI=1S/C22H30O4/c1-15(7-5-9-16(2)21(24)25)8-6-11-22(4)12-10-18-14-19(23)13-17(3)20(18)26-22/h8-9,13-14,23H,5-7,10-12H2,1-4H3,(H,24,25)/b15-8+,16-9+/t22-/m1/s1
InChIKey
YBTAYKPEYLOHDQ-OKUILHSMSA-N
Compound name
(2E,6E)-9-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

358.21442 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.221696 189.5
[M+Na]+ 381.203638 193.6
[M-H]- 357.207144 190.6
[M+NH4]+ 376.248243 202.7
[M+K]+ 397.177578 190.0
[M+H-H2O]+ 341.211680 183.5
[M+HCOO]- 403.212621 201.0
[M+CH3COO]- 417.228271 214.1
[M+Na-2H]- 379.189086 187.8
[M]+ 358.21387142 190.0
[M]- 358.21496858 190.0
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.