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
2
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]+ 295.190376 167.4
[M+Na]+ 317.172318 174.3
[M-H]- 293.175824 168.6
[M+NH4]+ 312.216923 184.3
[M+K]+ 333.146258 172.1
[M+H-H2O]+ 277.180360 164.0
[M+HCOO]- 339.181301 182.0
[M+CH3COO]- 353.196951 200.7
[M+Na-2H]- 315.157766 170.2
[M]+ 294.18255142 169.4
[M]- 294.18364858 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.