CID 92174365

281655-48-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

389.13754 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.144816 189.6
[M+Na]+ 412.126758 194.4
[M-H]- 388.130264 193.8
[M+NH4]+ 407.171363 200.0
[M+K]+ 428.100698 189.8
[M+H-H2O]+ 372.134800 179.7
[M+HCOO]- 434.135741 206.3
[M+CH3COO]- 448.151391 197.8
[M+Na-2H]- 410.112206 192.6
[M]+ 389.13699142 191.1
[M]- 389.13808858 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