CID 11418491

15027-26-6

Structural Information

Molecular Formula
C23H28N2O5
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C23H28N2O5/c1-16(2)20(22(27)29-3)25-21(26)19(14-17-10-6-4-7-11-17)24-23(28)30-15-18-12-8-5-9-13-18/h4-13,16,19-20H,14-15H2,1-3H3,(H,24,28)(H,25,26)/t19-,20-/m0/s1
InChIKey
CEJRBPXRWXOFEP-PMACEKPBSA-N
Compound name
methyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

412.19983 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.20711 199.6
[M+Na]+ 435.18905 206.6
[M+NH4]+ 430.23365 203.1
[M+K]+ 451.16299 203.1
[M-H]- 411.19255 201.2
[M+Na-2H]- 433.17450 203.7
[M]+ 412.19928 200.4
[M]- 412.20038 200.4
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