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]+ 359.22170 189.5
[M+Na]+ 381.20364 193.6
[M-H]- 357.20714 190.6
[M+NH4]+ 376.24824 202.7
[M+K]+ 397.17758 190.0
[M+H-H2O]+ 341.21168 183.5
[M+HCOO]- 403.21262 201.0
[M+CH3COO]- 417.22827 214.1
[M+Na-2H]- 379.18909 187.8
[M]+ 358.21387 190.0
[M]- 358.21497 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.