CID 176472648

2-[3-tert-butyl-5-(2-carboxyethyl)-2-hydroxyphenyl]-2-methylpropanoic acid

Structural Information

Molecular Formula
C17H24O5
SMILES
CC(C)(C)C1=C(C(=CC(=C1)CCC(=O)O)C(C)(C)C(=O)O)O
InChI
InChI=1S/C17H24O5/c1-16(2,3)11-8-10(6-7-13(18)19)9-12(14(11)20)17(4,5)15(21)22/h8-9,20H,6-7H2,1-5H3,(H,18,19)(H,21,22)
InChIKey
XUSMKHJZVLJMDJ-UHFFFAOYSA-N
Compound name
2-[3-tert-butyl-5-(2-carboxyethyl)-2-hydroxyphenyl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.16238 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.169656 170.6
[M+Na]+ 331.151598 176.5
[M-H]- 307.155104 170.4
[M+NH4]+ 326.196203 183.9
[M+K]+ 347.125538 174.2
[M+H-H2O]+ 291.159640 165.9
[M+HCOO]- 353.160581 184.3
[M+CH3COO]- 367.176231 202.2
[M+Na-2H]- 329.137046 171.1
[M]+ 308.16183142 172.5
[M]- 308.16292858 172.5
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

No patent data available for this compound.