CID 13656657

(s)-2-tert-butoxycarbonylamino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionic acid

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

90
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

literature stripe

Patent stripe

patents stripe