CID 164132

122551-95-5

Structural Information

Molecular Formula
C14H19NO5
SMILES
CC(C)(C)C(=O)OC1=C(C=C(C=C1)C[C@@H](C(=O)O)N)O
InChI
InChI=1S/C14H19NO5/c1-14(2,3)13(19)20-11-5-4-8(7-10(11)16)6-9(15)12(17)18/h4-5,7,9,16H,6,15H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKey
YEWQCSYEZLTGNS-VIFPVBQESA-N
Compound name
(2S)-2-amino-3-[4-(2,2-dimethylpropanoyloxy)-3-hydroxyphenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

7
Patents

281.1263 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.133576 163.9
[M+Na]+ 304.115518 169.2
[M-H]- 280.119024 164.4
[M+NH4]+ 299.160123 178.0
[M+K]+ 320.089458 167.9
[M+H-H2O]+ 264.123560 158.1
[M+HCOO]- 326.124501 181.1
[M+CH3COO]- 340.140151 198.8
[M+Na-2H]- 302.100966 163.8
[M]+ 281.12575142 164.1
[M]- 281.12684858 164.1
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