CID 12821032

52574-27-3

Structural Information

Molecular Formula
C23H25N3O6
SMILES
COC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C23H25N3O6/c1-31-22(29)20(13-27)25-21(28)19(11-16-12-24-18-10-6-5-9-17(16)18)26-23(30)32-14-15-7-3-2-4-8-15/h2-10,12,19-20,24,27H,11,13-14H2,1H3,(H,25,28)(H,26,30)/t19-,20-/m0/s1
InChIKey
ILWXFCVXVYSLSZ-PMACEKPBSA-N
Compound name
methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

439.17435 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.18163 202.9
[M+Na]+ 462.16357 209.5
[M+NH4]+ 457.20817 205.4
[M+K]+ 478.13751 208.5
[M-H]- 438.16707 203.0
[M+Na-2H]- 460.14902 205.6
[M]+ 439.17380 203.1
[M]- 439.17490 203.1
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