CID 13206015

(2s)-2-[[(1s)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]propanoic acid ethyl ester hydrochloride

Structural Information

Molecular Formula
C17H25NO4
SMILES
CCOC(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC
InChI
InChI=1S/C17H25NO4/c1-4-21-16(19)13(3)18-15(17(20)22-5-2)12-11-14-9-7-6-8-10-14/h6-10,13,15,18H,4-5,11-12H2,1-3H3/t13-,15-/m0/s1
InChIKey
OZIXVDFUXMWONN-ZFWWWQNUSA-N
Compound name
ethyl (2S)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

307.17834 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.185616 176.5
[M+Na]+ 330.167558 179.0
[M-H]- 306.171064 178.8
[M+NH4]+ 325.212163 190.4
[M+K]+ 346.141498 178.1
[M+H-H2O]+ 290.175600 168.6
[M+HCOO]- 352.176541 196.7
[M+CH3COO]- 366.192191 208.8
[M+Na-2H]- 328.153006 175.8
[M]+ 307.17779142 180.2
[M]- 307.17888858 180.2
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