CID 13206015

122375-72-8

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]+ 308.18562 176.5
[M+Na]+ 330.16756 179.0
[M-H]- 306.17106 178.8
[M+NH4]+ 325.21216 190.4
[M+K]+ 346.14150 178.1
[M+H-H2O]+ 290.17560 168.6
[M+HCOO]- 352.17654 196.7
[M+CH3COO]- 366.19219 208.8
[M+Na-2H]- 328.15301 175.8
[M]+ 307.17779 180.2
[M]- 307.17889 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