CID 165892148

2271787-92-7

Structural Information

Molecular Formula
C21H19N3O4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CNN=C4)C(=O)O
InChI
InChI=1S/C21H19N3O4/c25-20(26)19(9-13-10-22-23-11-13)24-21(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,10-11,18-19H,9,12H2,(H,22,23)(H,24,27)(H,25,26)/t19-/m0/s1
InChIKey
HKWCJPYITABYOM-IBGZPJMESA-N
Compound name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.13754 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.144816 186.3
[M+Na]+ 400.126758 191.0
[M-H]- 376.130264 190.0
[M+NH4]+ 395.171363 198.6
[M+K]+ 416.100698 186.4
[M+H-H2O]+ 360.134800 178.1
[M+HCOO]- 422.135741 202.9
[M+CH3COO]- 436.151391 194.7
[M+Na-2H]- 398.112206 186.8
[M]+ 377.13699142 186.8
[M]- 377.13808858 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.