CID 2761466

198560-44-0

Structural Information

Molecular Formula
C24H20ClNO4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC(=CC=C4)Cl)C(=O)O
InChI
InChI=1S/C24H20ClNO4/c25-16-7-5-6-15(12-16)13-22(23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKey
UOZAKKJRIKXQPY-QFIPXVFZSA-N
Compound name
(2S)-3-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

157
Patents

421.1081 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.11538 198.5
[M+Na]+ 444.09732 211.5
[M+NH4]+ 439.14192 205.9
[M+K]+ 460.07126 205.4
[M-H]- 420.10082 202.6
[M+Na-2H]- 442.08277 204.0
[M]+ 421.10755 201.7
[M]- 421.10865 201.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe