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]+ 467.060106 204.0
[M+Na]+ 489.042048 211.3
[M-H]- 465.045554 211.7
[M+NH4]+ 484.086653 216.7
[M+K]+ 505.015988 199.7
[M+H-H2O]+ 449.050090 201.3
[M+HCOO]- 511.051031 219.2
[M+CH3COO]- 525.066681 228.1
[M+Na-2H]- 487.027496 205.9
[M]+ 466.05228142 223.8
[M]- 466.05337858 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.