CID 2761476

401933-16-2

Structural Information

Molecular Formula
C25H20N2O4
SMILES
C1=CC=C(C(=C1)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C#N
InChI
InChI=1S/C25H20N2O4/c26-14-17-8-2-1-7-16(17)13-23(24(28)29)27-25(30)31-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h1-12,22-23H,13,15H2,(H,27,30)(H,28,29)/t23-/m0/s1
InChIKey
ACFGBBASKOIPEW-QHCPKHFHSA-N
Compound name
(2S)-3-(2-cyanophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
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

No literature data available for this compound.

Patent stripe

patents stripe