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]+ 335.221696 181.2
[M+Na]+ 357.203638 186.8
[M-H]- 333.207144 182.1
[M+NH4]+ 352.248243 194.7
[M+K]+ 373.177578 184.0
[M+H-H2O]+ 317.211680 176.2
[M+HCOO]- 379.212621 195.4
[M+CH3COO]- 393.228271 209.3
[M+Na-2H]- 355.189086 180.6
[M]+ 334.21387142 184.5
[M]- 334.21496858 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