CID 11567064

879409-35-5

Structural Information

Molecular Formula
C22H25N3O3
SMILES
CC(C)(CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=CC=CC=C42)C(=O)O
InChI
InChI=1S/C22H25N3O3/c1-22(2,21(26)27)15-24-11-13-25(14-12-24)20-16-7-3-5-9-18(16)28-19-10-6-4-8-17(19)23-20/h3-10H,11-15H2,1-2H3,(H,26,27)
InChIKey
UEFWDVMEDFCHGW-UHFFFAOYSA-N
Compound name
3-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

172
Patents

379.1896 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.196876 192.2
[M+Na]+ 402.178818 197.1
[M-H]- 378.182324 196.3
[M+NH4]+ 397.223423 199.2
[M+K]+ 418.152758 197.0
[M+H-H2O]+ 362.186860 182.0
[M+HCOO]- 424.187801 200.8
[M+CH3COO]- 438.203451 199.2
[M+Na-2H]- 400.164266 196.5
[M]+ 379.18905142 188.1
[M]- 379.19014858 188.1
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