CID 4321449

Carbobenzyloxy-beta-alanylglycylglycine benzyl ester

Structural Information

Molecular Formula
C22H25N3O6
SMILES
C1=CC=C(C=C1)COC(=O)CNC(=O)CNC(=O)CCNC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C22H25N3O6/c26-19(11-12-23-22(29)31-16-18-9-5-2-6-10-18)24-13-20(27)25-14-21(28)30-15-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,23,29)(H,24,26)(H,25,27)
InChIKey
SQURCPGFPZCLMD-UHFFFAOYSA-N
Compound name
benzyl 2-[[2-[3-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.17435 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.18163 200.6
[M+Na]+ 450.16357 200.3
[M-H]- 426.16707 205.5
[M+NH4]+ 445.20817 207.9
[M+K]+ 466.13751 198.8
[M+H-H2O]+ 410.17161 189.8
[M+HCOO]- 472.17255 223.2
[M+CH3COO]- 486.18820 231.0
[M+Na-2H]- 448.14902 201.6
[M]+ 427.17380 202.9
[M]- 427.17490 202.9
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.