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-bromopyridin-2-yl)-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]+ 493.07576 213.7
[M+Na]+ 515.05770 222.1
[M-H]- 491.06120 223.9
[M+NH4]+ 510.10230 226.4
[M+K]+ 531.03164 210.7
[M+H-H2O]+ 475.06574 211.7
[M+HCOO]- 537.06668 226.4
[M+CH3COO]- 551.08233 223.1
[M+Na-2H]- 513.04315 210.9
[M]+ 492.06793 232.3
[M]- 492.06903 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.