CID 4424912

Carbobenzyloxyphenylalanylglycylglycine methyl ester

Structural Information

Molecular Formula
C22H25N3O6
SMILES
COC(=O)CNC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C22H25N3O6/c1-30-20(27)14-23-19(26)13-24-21(28)18(12-16-8-4-2-5-9-16)25-22(29)31-15-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,23,26)(H,24,28)(H,25,29)
InChIKey
KPVZAFOZAJGAQQ-UHFFFAOYSA-N
Compound name
methyl 2-[[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

427.17435 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.18163 201.3
[M+Na]+ 450.16357 200.7
[M-H]- 426.16707 206.2
[M+NH4]+ 445.20817 208.5
[M+K]+ 466.13751 199.9
[M+H-H2O]+ 410.17161 190.7
[M+HCOO]- 472.17255 222.9
[M+CH3COO]- 486.18820 231.9
[M+Na-2H]- 448.14902 201.0
[M]+ 427.17380 203.0
[M]- 427.17490 203.0
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

patents stripe