CID 132301052

2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)-3-{[(quinolin-8-yl)methyl]sulfanyl}propanoic acid

Structural Information

Molecular Formula
C28H24N2O4S
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CSCC4=CC=CC5=C4N=CC=C5)C(=O)O
InChI
InChI=1S/C28H24N2O4S/c31-27(32)25(17-35-16-19-8-5-7-18-9-6-14-29-26(18)19)30-28(33)34-15-24-22-12-3-1-10-20(22)21-11-2-4-13-23(21)24/h1-14,24-25H,15-17H2,(H,30,33)(H,31,32)
InChIKey
RIRJEFBSBILBIF-UHFFFAOYSA-N
Compound name
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(quinolin-8-ylmethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.1457 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.15298 212.5
[M+Na]+ 507.13492 224.9
[M+NH4]+ 502.17952 219.7
[M+K]+ 523.10886 216.7
[M-H]- 483.13842 216.9
[M+Na-2H]- 505.12037 218.0
[M]+ 484.14515 215.9
[M]- 484.14625 215.9
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.