CID 2761485

143415-62-7

Structural Information

Molecular Formula
C18H27NO4
SMILES
CC(C)(C)C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C18H27NO4/c1-17(2,3)13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)23-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1
InChIKey
NGWQIBYYDHXJJR-AWEZNQCLSA-N
Compound name
(2S)-3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

321.194 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.20128 177.4
[M+Na]+ 344.18322 181.3
[M-H]- 320.18672 179.3
[M+NH4]+ 339.22782 191.0
[M+K]+ 360.15716 180.2
[M+H-H2O]+ 304.19126 171.5
[M+HCOO]- 366.19220 193.8
[M+CH3COO]- 380.20785 209.2
[M+Na-2H]- 342.16867 178.7
[M]+ 321.19345 179.6
[M]- 321.19455 179.6
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