CID 146168941

Schembl21639149

Structural Information

Molecular Formula
C24H19N3O4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC(=NC=C4)C#N)C(=O)O
InChI
InChI=1S/C24H19N3O4/c25-13-16-11-15(9-10-26-16)12-22(23(28)29)27-24(30)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,21-22H,12,14H2,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKey
UQNMARIODAVVLJ-QFIPXVFZSA-N
Compound name
(2S)-3-(2-cyanopyridin-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

413.13754 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.14482 205.6
[M+Na]+ 436.12676 213.3
[M-H]- 412.13026 208.7
[M+NH4]+ 431.17136 214.9
[M+K]+ 452.10070 204.7
[M+H-H2O]+ 396.13480 189.8
[M+HCOO]- 458.13574 219.1
[M+CH3COO]- 472.15139 232.8
[M+Na-2H]- 434.11221 205.3
[M]+ 413.13699 201.6
[M]- 413.13809 201.6
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

No patent data available for this compound.