CID 165522292

En300-1298999

Structural Information

Molecular Formula
C22H18ClN3O4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=NC(=NC=C4)Cl)C(=O)O
InChI
InChI=1S/C22H18ClN3O4/c23-21-24-10-9-13(25-21)11-19(20(27)28)26-22(29)30-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-10,18-19H,11-12H2,(H,26,29)(H,27,28)
InChIKey
XQKUOKJZPDDLSY-UHFFFAOYSA-N
Compound name
3-(2-chloropyrimidin-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.09857 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.10585 195.9
[M+Na]+ 446.08779 202.5
[M-H]- 422.09129 200.4
[M+NH4]+ 441.13239 206.3
[M+K]+ 462.06173 196.6
[M+H-H2O]+ 406.09583 186.8
[M+HCOO]- 468.09677 208.2
[M+CH3COO]- 482.11242 204.2
[M+Na-2H]- 444.07324 197.9
[M]+ 423.09802 200.4
[M]- 423.09912 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.