CID 121872

Sch 39370

Structural Information

Molecular Formula
C22H26N2O6
SMILES
C1=CC=C(C=C1)CCC(C(=O)O)N[C@@H](CC2=CC=CC=C2)C(=O)NCC(C(=O)O)O
InChI
InChI=1S/C22H26N2O6/c25-19(22(29)30)14-23-20(26)18(13-16-9-5-2-6-10-16)24-17(21(27)28)12-11-15-7-3-1-4-8-15/h1-10,17-19,24-25H,11-14H2,(H,23,26)(H,27,28)(H,29,30)/t17?,18-,19?/m0/s1
InChIKey
QAQRHURCJWHRJU-XBMUEBEBSA-N
Compound name
2-[[(2S)-1-[(2-carboxy-2-hydroxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

109
Patents

414.17908 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.18636 198.3
[M+Na]+ 437.16830 203.2
[M+NH4]+ 432.21290 200.2
[M+K]+ 453.14224 201.6
[M-H]- 413.17180 197.8
[M+Na-2H]- 435.15375 200.4
[M]+ 414.17853 198.0
[M]- 414.17963 198.0
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