CID 103690040

En300-1162943

Structural Information

Molecular Formula
C25H22ClNO5
SMILES
COC1=C(C=C(C=C1)[C@H](CC(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)Cl
InChI
InChI=1S/C25H22ClNO5/c1-31-23-11-10-15(12-21(23)26)22(13-24(28)29)27-25(30)32-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-12,20,22H,13-14H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKey
CNRRHHLCAQQUCO-QFIPXVFZSA-N
Compound name
(3S)-3-(3-chloro-4-methoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.11865 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.12593 205.9
[M+Na]+ 474.10787 212.0
[M-H]- 450.11137 212.9
[M+NH4]+ 469.15247 218.1
[M+K]+ 490.08181 206.7
[M+H-H2O]+ 434.11591 198.5
[M+HCOO]- 496.11685 219.9
[M+CH3COO]- 510.13250 231.2
[M+Na-2H]- 472.09332 205.5
[M]+ 451.11810 212.4
[M]- 451.11920 212.4
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.