CID 139026376

2361635-25-6

Structural Information

Molecular Formula
C22H19N3O5
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CN=CNC4=O)C(=O)O
InChI
InChI=1S/C22H19N3O5/c26-20-13(10-23-12-24-20)9-19(21(27)28)25-22(29)30-11-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,10,12,18-19H,9,11H2,(H,25,29)(H,27,28)(H,23,24,26)
InChIKey
QCFPLGCTWSYLRS-UHFFFAOYSA-N
Compound name
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-oxo-1H-pyrimidin-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.13248 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.13976 191.7
[M+Na]+ 428.12170 197.0
[M-H]- 404.12520 195.1
[M+NH4]+ 423.16630 200.9
[M+K]+ 444.09564 192.0
[M+H-H2O]+ 388.12974 182.4
[M+HCOO]- 450.13068 207.2
[M+CH3COO]- 464.14633 220.6
[M+Na-2H]- 426.10715 193.9
[M]+ 405.13193 192.6
[M]- 405.13303 192.6
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.