CID 71304195

1270292-81-3

Structural Information

Molecular Formula
C21H25NO4
SMILES
CC(C)(C)C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C21H25NO4/c1-21(2,3)17-11-9-15(10-12-17)13-18(19(23)24)22-20(25)26-14-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKey
XBNNNROLVWMWES-SFHVURJKSA-N
Compound name
(2S)-3-(4-tert-butylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

355.17834 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.185616 186.5
[M+Na]+ 378.167558 189.5
[M-H]- 354.171064 191.1
[M+NH4]+ 373.212163 197.8
[M+K]+ 394.141498 186.7
[M+H-H2O]+ 338.175600 178.3
[M+HCOO]- 400.176541 204.7
[M+CH3COO]- 414.192191 214.2
[M+Na-2H]- 376.153006 187.5
[M]+ 355.17779142 187.5
[M]- 355.17888858 187.5
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