CID 137943362

2287237-39-0

Structural Information

Molecular Formula
C25H21BrN2O4
SMILES
C1[C@H]([C@@H](CN1C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O)C5=NC=C(C=C5)Br
InChI
InChI=1S/C25H21BrN2O4/c26-15-9-10-23(27-11-15)20-12-28(13-21(20)24(29)30)25(31)32-14-22-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22/h1-11,20-22H,12-14H2,(H,29,30)/t20-,21-/m1/s1
InChIKey
LHXLSYUAUORPQE-NHCUHLMSSA-N
Compound name
(3S,4S)-4-(5-bromo-2-pyridinyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.06848 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.075756 213.7
[M+Na]+ 515.057698 222.1
[M-H]- 491.061204 223.9
[M+NH4]+ 510.102303 226.4
[M+K]+ 531.031638 210.7
[M+H-H2O]+ 475.065740 211.7
[M+HCOO]- 537.066681 226.4
[M+CH3COO]- 551.082331 223.1
[M+Na-2H]- 513.043146 210.9
[M]+ 492.06793142 232.3
[M]- 492.06902858 232.3
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.