CID 13890119

90819-30-0

Structural Information

Molecular Formula
C14H19NO5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=CC=C1)O)C(=O)O
InChI
InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-5-4-6-10(16)7-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKey
FABANBOJFXYSHH-NSHDSACASA-N
Compound name
(2S)-3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

281.1263 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.133576 164.2
[M+Na]+ 304.115518 168.6
[M-H]- 280.119024 164.9
[M+NH4]+ 299.160123 178.3
[M+K]+ 320.089458 167.6
[M+H-H2O]+ 264.123560 158.1
[M+HCOO]- 326.124501 182.0
[M+CH3COO]- 340.140151 197.3
[M+Na-2H]- 302.100966 165.8
[M]+ 281.12575142 164.9
[M]- 281.12684858 164.9
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