CID 162345426

Ns00133369

Structural Information

Molecular Formula
C15H22O5
SMILES
CC1=CC(=C(C=C1OCC(CC(C)(C)C(=O)O)O)C)O
InChI
InChI=1S/C15H22O5/c1-9-6-13(10(2)5-12(9)17)20-8-11(16)7-15(3,4)14(18)19/h5-6,11,16-17H,7-8H2,1-4H3,(H,18,19)
InChIKey
PYKYMJQLAHENFY-UHFFFAOYSA-N
Compound name
4-hydroxy-5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.14673 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.154006 164.7
[M+Na]+ 305.135948 170.8
[M-H]- 281.139454 164.5
[M+NH4]+ 300.180553 179.0
[M+K]+ 321.109888 168.8
[M+H-H2O]+ 265.143990 159.5
[M+HCOO]- 327.144931 180.4
[M+CH3COO]- 341.160581 197.2
[M+Na-2H]- 303.121396 164.9
[M]+ 282.14618142 167.2
[M]- 282.14727858 167.2
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.