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

3
Patents

355.17834 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.18562 186.5
[M+Na]+ 378.16756 189.5
[M-H]- 354.17106 191.1
[M+NH4]+ 373.21216 197.8
[M+K]+ 394.14150 186.7
[M+H-H2O]+ 338.17560 178.3
[M+HCOO]- 400.17654 204.7
[M+CH3COO]- 414.19219 214.2
[M+Na-2H]- 376.15301 187.5
[M]+ 355.17779 187.5
[M]- 355.17889 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