CID 4459028

Methyl 2-((tert-butoxycarbonyl)amino)-3-(4-hydroxyphenyl)propanoate

Structural Information

Molecular Formula
C15H21NO5
SMILES
CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC
InChI
InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(18)20-4)9-10-5-7-11(17)8-6-10/h5-8,12,17H,9H2,1-4H3,(H,16,19)
InChIKey
NQIFXJSLCUJHBB-UHFFFAOYSA-N
Compound name
methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1517
Patents

295.14197 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.14925 168.6
[M+Na]+ 318.13119 173.1
[M-H]- 294.13469 170.6
[M+NH4]+ 313.17579 182.9
[M+K]+ 334.10513 172.7
[M+H-H2O]+ 278.13923 162.1
[M+HCOO]- 340.14017 187.7
[M+CH3COO]- 354.15582 201.9
[M+Na-2H]- 316.11664 170.2
[M]+ 295.14142 171.5
[M]- 295.14252 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe