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]+ 415.186356 199.4
[M+Na]+ 437.168298 198.7
[M-H]- 413.171804 203.1
[M+NH4]+ 432.212903 206.8
[M+K]+ 453.142238 198.2
[M+H-H2O]+ 397.176340 189.7
[M+HCOO]- 459.177281 217.3
[M+CH3COO]- 473.192931 226.6
[M+Na-2H]- 435.153746 196.9
[M]+ 414.17853142 200.3
[M]- 414.17962858 200.3
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.