CID 165942813

En300-12613720

Structural Information

Molecular Formula
C26H20BrNO5
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CC5=C(O4)C=CC(=C5)Br)C(=O)O
InChI
InChI=1S/C26H20BrNO5/c27-16-9-10-24-15(11-16)12-17(33-24)13-23(25(29)30)28-26(31)32-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-23H,13-14H2,(H,28,31)(H,29,30)
InChIKey
KTGKWIMZXYEKCE-UHFFFAOYSA-N
Compound name
3-(5-bromo-1-benzofuran-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.0525 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.05978 218.4
[M+Na]+ 528.04172 226.7
[M-H]- 504.04522 229.6
[M+NH4]+ 523.08632 232.3
[M+K]+ 544.01566 217.1
[M+H-H2O]+ 488.04976 217.4
[M+HCOO]- 550.05070 234.5
[M+CH3COO]- 564.06635 228.4
[M+Na-2H]- 526.02717 218.9
[M]+ 505.05195 241.4
[M]- 505.05305 241.4
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.