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]+ 310.16490 171.9
[M+Na]+ 332.14684 177.3
[M-H]- 308.15034 173.0
[M+NH4]+ 327.19144 185.5
[M+K]+ 348.12078 176.1
[M+H-H2O]+ 292.15488 166.0
[M+HCOO]- 354.15582 189.0
[M+CH3COO]- 368.17147 205.9
[M+Na-2H]- 330.13229 171.2
[M]+ 309.15707 174.2
[M]- 309.15817 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