CID 3456353

Ac1mqrfj

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

427.17435 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.18163 201.8
[M+Na]+ 450.16357 200.9
[M-H]- 426.16707 206.3
[M+NH4]+ 445.20817 208.6
[M+K]+ 466.13751 200.5
[M+H-H2O]+ 410.17161 191.5
[M+HCOO]- 472.17255 221.8
[M+CH3COO]- 486.18820 233.1
[M+Na-2H]- 448.14902 199.3
[M]+ 427.17380 202.0
[M]- 427.17490 202.0
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