CID 4695397

Phenylglycine-01

Structural Information

Molecular Formula
C28H29N3O2
SMILES
CC(C)C1=CC=C(C=C1)NC(=O)C(C2=CC=CC=C2)N(C)C(=O)CC3=CNC4=CC=CC=C43
InChI
InChI=1S/C28H29N3O2/c1-19(2)20-13-15-23(16-14-20)30-28(33)27(21-9-5-4-6-10-21)31(3)26(32)17-22-18-29-25-12-8-7-11-24(22)25/h4-16,18-19,27,29H,17H2,1-3H3,(H,30,33)
InChIKey
PQAYCXMQTUEDRD-UHFFFAOYSA-N
Compound name
2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenyl-N-(4-propan-2-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

314
Patents

439.22598 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.233256 209.2
[M+Na]+ 462.215198 211.5
[M-H]- 438.218704 217.9
[M+NH4]+ 457.259803 217.9
[M+K]+ 478.189138 206.5
[M+H-H2O]+ 422.223240 198.5
[M+HCOO]- 484.224181 228.2
[M+CH3COO]- 498.239831 237.2
[M+Na-2H]- 460.200646 207.8
[M]+ 439.22543142 209.4
[M]- 439.22652858 209.4
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