CID 2759180

3-(4-chlorophenyl)-4-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid

Structural Information

Molecular Formula
C25H22ClNO4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCC(CC(=O)O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H22ClNO4/c26-18-11-9-16(10-12-18)17(13-24(28)29)14-27-25(30)31-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,17,23H,13-15H2,(H,27,30)(H,28,29)
InChIKey
QBZLIPNTUZDPQK-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.12375 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.13103 203.5
[M+Na]+ 458.11297 209.0
[M-H]- 434.11647 210.1
[M+NH4]+ 453.15757 216.1
[M+K]+ 474.08691 202.6
[M+H-H2O]+ 418.12101 195.9
[M+HCOO]- 480.12195 217.4
[M+CH3COO]- 494.13760 227.7
[M+Na-2H]- 456.09842 203.4
[M]+ 435.12320 208.1
[M]- 435.12430 208.1
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.