CID 12778710

3-(3,5-di-tert-butyl-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid

Structural Information

Molecular Formula
C17H26O4
SMILES
CC(C)(C)C1=CC(C=C(C1=O)C(C)(C)C)(CCC(=O)O)O
InChI
InChI=1S/C17H26O4/c1-15(2,3)11-9-17(21,8-7-13(18)19)10-12(14(11)20)16(4,5)6/h9-10,21H,7-8H2,1-6H3,(H,18,19)
InChIKey
WOTFHQUHCWABLM-UHFFFAOYSA-N
Compound name
3-(3,5-ditert-butyl-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.1831 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.19038 167.4
[M+Na]+ 317.17232 174.3
[M-H]- 293.17582 168.6
[M+NH4]+ 312.21692 184.3
[M+K]+ 333.14626 172.1
[M+H-H2O]+ 277.18036 164.0
[M+HCOO]- 339.18130 182.0
[M+CH3COO]- 353.19695 200.7
[M+Na-2H]- 315.15777 170.2
[M]+ 294.18255 169.4
[M]- 294.18365 169.4
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.