CID 166109864

Schembl29989230

Structural Information

Molecular Formula
C22H19N3O4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=NN=CC=C4)C(=O)O
InChI
InChI=1S/C22H19N3O4/c26-21(27)20(12-14-6-5-11-23-25-14)24-22(28)29-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20H,12-13H2,(H,24,28)(H,26,27)/t20-/m0/s1
InChIKey
RUNNYDWYWNRKPO-FQEVSTJZSA-N
Compound name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridazin-3-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

389.13754 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.14482 189.6
[M+Na]+ 412.12676 194.4
[M-H]- 388.13026 193.8
[M+NH4]+ 407.17136 200.0
[M+K]+ 428.10070 189.8
[M+H-H2O]+ 372.13480 179.7
[M+HCOO]- 434.13574 206.3
[M+CH3COO]- 448.15139 197.8
[M+Na-2H]- 410.11221 192.6
[M]+ 389.13699 191.1
[M]- 389.13809 191.1
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