CID 165923036

En300-28304474

Structural Information

Molecular Formula
C21H17BrN2O5
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CC(=NO4)Br)C(=O)O
InChI
InChI=1S/C21H17BrN2O5/c22-19-10-12(29-24-19)9-18(20(25)26)23-21(27)28-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,10,17-18H,9,11H2,(H,23,27)(H,25,26)
InChIKey
LNSKXOSBNUBSBA-UHFFFAOYSA-N
Compound name
3-(3-bromo-1,2-oxazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.03207 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.03935 201.9
[M+Na]+ 479.02129 210.0
[M-H]- 455.02479 211.0
[M+NH4]+ 474.06589 215.7
[M+K]+ 494.99523 200.7
[M+H-H2O]+ 439.02933 200.6
[M+HCOO]- 501.03027 217.9
[M+CH3COO]- 515.04592 224.9
[M+Na-2H]- 477.00674 202.8
[M]+ 456.03152 223.9
[M]- 456.03262 223.9
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.