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

25
References

59
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 197.9
[M+Na]+ 437.16830 196.0
[M-H]- 413.17180 198.6
[M+NH4]+ 432.21290 203.5
[M+K]+ 453.14224 194.0
[M+H-H2O]+ 397.17634 188.6
[M+HCOO]- 459.17728 212.7
[M+CH3COO]- 473.19293 224.4
[M+Na-2H]- 435.15375 194.5
[M]+ 414.17853 195.2
[M]- 414.17963 195.2
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

No patent data available for this compound.