CID 6448191

Butanoic acid, 2-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-4-hydroxy-, methyl ester

Structural Information

Molecular Formula
C20H30O4
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C(\CCO)/C(=O)OC
InChI
InChI=1S/C20H30O4/c1-19(2,3)15-11-13(10-14(8-9-21)18(23)24-7)12-16(17(15)22)20(4,5)6/h10-12,21-22H,8-9H2,1-7H3/b14-10+
InChIKey
JEYSKSLKODWJJR-GXDHUFHOSA-N
Compound name
methyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

334.21442 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 181.2
[M+Na]+ 357.20364 186.8
[M-H]- 333.20714 182.1
[M+NH4]+ 352.24824 194.7
[M+K]+ 373.17758 184.0
[M+H-H2O]+ 317.21168 176.2
[M+HCOO]- 379.21262 195.4
[M+CH3COO]- 393.22827 209.3
[M+Na-2H]- 355.18909 180.6
[M]+ 334.21387 184.5
[M]- 334.21497 184.5
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

patents stripe