CID 70408438

99952-72-4

Structural Information

Molecular Formula
C16H23NO5
SMILES
CC1=CC(=C(C(=C1)O)CC(C(=O)O)NC(=O)OC(C)(C)C)C
InChI
InChI=1S/C16H23NO5/c1-9-6-10(2)11(13(18)7-9)8-12(14(19)20)17-15(21)22-16(3,4)5/h6-7,12,18H,8H2,1-5H3,(H,17,21)(H,19,20)
InChIKey
XYLHVFFWMJCESY-UHFFFAOYSA-N
Compound name
3-(2-hydroxy-4,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

309.15762 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.164896 171.9
[M+Na]+ 332.146838 177.3
[M-H]- 308.150344 173.0
[M+NH4]+ 327.191443 185.5
[M+K]+ 348.120778 176.1
[M+H-H2O]+ 292.154880 166.0
[M+HCOO]- 354.155821 189.0
[M+CH3COO]- 368.171471 205.9
[M+Na-2H]- 330.132286 171.2
[M]+ 309.15707142 174.2
[M]- 309.15816858 174.2
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

patents stripe