CID 77108121

Gsk2982772

Structural Information

Molecular Formula
C20H19N5O3
SMILES
CN1C2=CC=CC=C2OC[C@@H](C1=O)NC(=O)C3=NNC(=N3)CC4=CC=CC=C4
InChI
InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1
InChIKey
LYPAFUINURXJSG-AWEZNQCLSA-N
Compound name
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

299
Patents

377.1488 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.15608 191.7
[M+Na]+ 400.13802 198.1
[M-H]- 376.14152 198.1
[M+NH4]+ 395.18262 197.8
[M+K]+ 416.11196 197.2
[M+H-H2O]+ 360.14606 179.5
[M+HCOO]- 422.14700 205.9
[M+CH3COO]- 436.16265 199.5
[M+Na-2H]- 398.12347 193.2
[M]+ 377.14825 187.9
[M]- 377.14935 187.9
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