CID 16094751

Erw1041e

Structural Information

Molecular Formula
C20H21BrN4O4
SMILES
C1C[C@H](N(C1)C(=O)OCC2=CC3=CC=CC=C3N=C2)C(=O)NC[C@@H]4CC(=NO4)Br
InChI
InChI=1S/C20H21BrN4O4/c21-18-9-15(29-24-18)11-23-19(26)17-6-3-7-25(17)20(27)28-12-13-8-14-4-1-2-5-16(14)22-10-13/h1-2,4-5,8,10,15,17H,3,6-7,9,11-12H2,(H,23,26)/t15-,17-/m0/s1
InChIKey
FDWIPZHANLQVMF-RDJZCZTQSA-N
Compound name
quinolin-3-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

27
Patents

460.07462 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.08190 205.3
[M+Na]+ 483.06384 205.6
[M+NH4]+ 478.10844 206.8
[M+K]+ 499.03778 209.5
[M-H]- 459.06734 207.1
[M+Na-2H]- 481.04929 205.0
[M]+ 460.07407 204.3
[M]- 460.07517 204.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe