CID 167717122

4-[(1s)-2-{[(tert-butoxy)carbonyl]amino}-1-hydroxyethyl]benzoic acid

Structural Information

Molecular Formula
C14H19NO5
SMILES
CC(C)(C)OC(=O)NC[C@H](C1=CC=C(C=C1)C(=O)O)O
InChI
InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-8-11(16)9-4-6-10(7-5-9)12(17)18/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m1/s1
InChIKey
NSTYVTCEWRQKIX-LLVKDONJSA-N
Compound name
4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.1263 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.13358 164.2
[M+Na]+ 304.11552 168.6
[M-H]- 280.11902 164.9
[M+NH4]+ 299.16012 178.3
[M+K]+ 320.08946 167.6
[M+H-H2O]+ 264.12356 158.1
[M+HCOO]- 326.12450 182.0
[M+CH3COO]- 340.14015 197.3
[M+Na-2H]- 302.10097 165.8
[M]+ 281.12575 164.9
[M]- 281.12685 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

No patent data available for this compound.