CID 165992279

At39237

Structural Information

Molecular Formula
C21H19N3O4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC4=CC=NN4)C(=O)O
InChI
InChI=1S/C21H19N3O4/c25-20(26)19(11-13-9-10-22-24-13)23-21(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-10,18-19H,11-12H2,(H,22,24)(H,23,27)(H,25,26)/t19-/m1/s1
InChIKey
GFIVRGPOWWPVDJ-LJQANCHMSA-N
Compound name
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.13754 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14482 186.3
[M+Na]+ 400.12676 191.0
[M-H]- 376.13026 190.0
[M+NH4]+ 395.17136 198.6
[M+K]+ 416.10070 186.4
[M+H-H2O]+ 360.13480 178.1
[M+HCOO]- 422.13574 202.9
[M+CH3COO]- 436.15139 194.7
[M+Na-2H]- 398.11221 186.8
[M]+ 377.13699 186.8
[M]- 377.13809 186.8
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

No patent data available for this compound.