CID 333321

Mls003170840

Structural Information

Molecular Formula
C22H26N2O6
SMILES
CC(C(C(=O)NC(C)C(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C22H26N2O6/c1-15(21(27)29-13-17-9-5-3-6-10-17)23-20(26)19(16(2)25)24-22(28)30-14-18-11-7-4-8-12-18/h3-12,15-16,19,25H,13-14H2,1-2H3,(H,23,26)(H,24,28)
InChIKey
CFFMJNNORXMBEJ-UHFFFAOYSA-N
Compound name
benzyl 2-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.17908 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.18636 198.0
[M+Na]+ 437.16830 204.2
[M+NH4]+ 432.21290 200.7
[M+K]+ 453.14224 201.8
[M-H]- 413.17180 198.6
[M+Na-2H]- 435.15375 201.4
[M]+ 414.17853 198.3
[M]- 414.17963 198.3
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.