CID 13656657

99953-00-1

Structural Information

Molecular Formula
C16H23NO5
SMILES
CC1=CC(=CC(=C1C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C)O
InChI
InChI=1S/C16H23NO5/c1-9-6-11(18)7-10(2)12(9)8-13(14(19)20)17-15(21)22-16(3,4)5/h6-7,13,18H,8H2,1-5H3,(H,17,21)(H,19,20)/t13-/m0/s1
InChIKey
QSKQZXRPUXGSLR-ZDUSSCGKSA-N
Compound name
(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
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 172.7
[M+Na]+ 332.14684 180.3
[M+NH4]+ 327.19144 176.4
[M+K]+ 348.12078 178.5
[M-H]- 308.15034 170.8
[M+Na-2H]- 330.13229 173.8
[M]+ 309.15707 172.8
[M]- 309.15817 172.8
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