CID 137949267

2138331-77-6

Structural Information

Molecular Formula
C25H24N2O4S
SMILES
C1CN(CCC1CC2=NC(=CS2)C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C25H24N2O4S/c28-24(29)22-15-32-23(26-22)13-16-9-11-27(12-10-16)25(30)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-8,15-16,21H,9-14H2,(H,28,29)
InChIKey
POFWXMMGKUICON-UHFFFAOYSA-N
Compound name
2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]methyl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.1457 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.15298 206.5
[M+Na]+ 471.13492 211.8
[M-H]- 447.13842 214.0
[M+NH4]+ 466.17952 217.8
[M+K]+ 487.10886 206.5
[M+H-H2O]+ 431.14296 198.8
[M+HCOO]- 493.14390 215.8
[M+CH3COO]- 507.15955 214.0
[M+Na-2H]- 469.12037 201.8
[M]+ 448.14515 208.4
[M]- 448.14625 208.4
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.