CID 165485042

3-(5-bromo-1,3-thiazol-2-yl)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

Structural Information

Molecular Formula
C21H17BrN2O4S
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=NC=C(S4)Br)C(=O)O
InChI
InChI=1S/C21H17BrN2O4S/c22-18-10-23-19(29-18)9-17(20(25)26)24-21(27)28-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,10,16-17H,9,11H2,(H,24,27)(H,25,26)
InChIKey
IOFMDCALANJTFB-UHFFFAOYSA-N
Compound name
3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.00925 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.016526 198.6
[M+Na]+ 494.998468 207.9
[M-H]- 471.001974 207.4
[M+NH4]+ 490.043073 214.2
[M+K]+ 510.972408 196.6
[M+H-H2O]+ 455.006510 198.7
[M+HCOO]- 517.007451 211.3
[M+CH3COO]- 531.023101 209.4
[M+Na-2H]- 492.983916 198.7
[M]+ 472.00870142 221.7
[M]- 472.00979858 221.7
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.