CID 11384161

87420-38-0

Structural Information

Molecular Formula
C22H32N2O5
SMILES
CCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N[C@@H](CCC2=CC=CC=C2)C(=O)OCC
InChI
InChI=1S/C22H32N2O5/c1-4-28-21(26)18(14-13-17-10-7-6-8-11-17)23-16(3)20(25)24-15-9-12-19(24)22(27)29-5-2/h6-8,10-11,16,18-19,23H,4-5,9,12-15H2,1-3H3/t16-,18-,19-/m0/s1
InChIKey
NNTZCVNBFRUGPA-WDSOQIARSA-N
Compound name
ethyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

404.2311 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.23838 198.6
[M+Na]+ 427.22032 203.7
[M+NH4]+ 422.26492 201.7
[M+K]+ 443.19426 202.5
[M-H]- 403.22382 198.1
[M+Na-2H]- 425.20577 199.5
[M]+ 404.23055 198.4
[M]- 404.23165 198.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe