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

59
Patents

321.194 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.201276 177.4
[M+Na]+ 344.183218 181.3
[M-H]- 320.186724 179.3
[M+NH4]+ 339.227823 191.0
[M+K]+ 360.157158 180.2
[M+H-H2O]+ 304.191260 171.5
[M+HCOO]- 366.192201 193.8
[M+CH3COO]- 380.207851 209.2
[M+Na-2H]- 342.168666 178.7
[M]+ 321.19345142 179.6
[M]- 321.19454858 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