CID 175670676

(2s)-3-(3-bromopyridin-4-yl)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

Structural Information

Molecular Formula
C23H19BrN2O4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=C(C=NC=C4)Br)C(=O)O
InChI
InChI=1S/C23H19BrN2O4/c24-20-12-25-10-9-14(20)11-21(22(27)28)26-23(29)30-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19,21H,11,13H2,(H,26,29)(H,27,28)/t21-/m0/s1
InChIKey
QORXPHSPXODKOW-NRFANRHFSA-N
Compound name
(2S)-3-(3-bromo-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.05283 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.06011 204.0
[M+Na]+ 489.04205 211.3
[M-H]- 465.04555 211.7
[M+NH4]+ 484.08665 216.7
[M+K]+ 505.01599 199.7
[M+H-H2O]+ 449.05009 201.3
[M+HCOO]- 511.05103 219.2
[M+CH3COO]- 525.06668 228.1
[M+Na-2H]- 487.02750 205.9
[M]+ 466.05228 223.8
[M]- 466.05338 223.8
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.