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 199.4
[M+Na]+ 437.16830 198.7
[M-H]- 413.17180 203.1
[M+NH4]+ 432.21290 206.8
[M+K]+ 453.14224 198.2
[M+H-H2O]+ 397.17634 189.7
[M+HCOO]- 459.17728 217.3
[M+CH3COO]- 473.19293 226.6
[M+Na-2H]- 435.15375 196.9
[M]+ 414.17853 200.3
[M]- 414.17963 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.