CID 6957993

173963-93-4

Structural Information

Molecular Formula
C25H20N2O4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC=C(C=C4)C#N)C(=O)O
InChI
InChI=1S/C25H20N2O4/c26-14-17-11-9-16(10-12-17)13-23(24(28)29)27-25(30)31-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-23H,13,15H2,(H,27,30)(H,28,29)/t23-/m0/s1
InChIKey
JOPKKUTWCGYCDA-QHCPKHFHSA-N
Compound name
(2S)-3-(4-cyanophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

139
Patents

412.1423 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.14958 208.8
[M+Na]+ 435.13152 216.7
[M-H]- 411.13502 213.3
[M+NH4]+ 430.17612 219.6
[M+K]+ 451.10546 207.5
[M+H-H2O]+ 395.13956 194.0
[M+HCOO]- 457.14050 223.4
[M+CH3COO]- 471.15615 233.1
[M+Na-2H]- 433.11697 207.8
[M]+ 412.14175 204.8
[M]- 412.14285 204.8
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