CID 216247

Schembl2109766

Structural Information

Molecular Formula
C24H27N3O
SMILES
C1C=CN(C=CN1CCO)CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42
InChI
InChI=1S/C24H27N3O/c28-20-19-26-14-5-13-25(17-18-26)15-6-16-27-23-9-3-1-7-21(23)11-12-22-8-2-4-10-24(22)27/h1-5,7-13,17-18,28H,6,14-16,19-20H2
InChIKey
LBRVYMQOTUTVQR-UHFFFAOYSA-N
Compound name
2-[1-(3-benzo[b][1]benzazepin-11-ylpropyl)-5H-1,4-diazepin-4-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

373.21542 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.222696 196.9
[M+Na]+ 396.204638 204.6
[M-H]- 372.208144 202.4
[M+NH4]+ 391.249243 205.4
[M+K]+ 412.178578 201.8
[M+H-H2O]+ 356.212680 188.8
[M+HCOO]- 418.213621 209.4
[M+CH3COO]- 432.229271 203.7
[M+Na-2H]- 394.190086 200.3
[M]+ 373.21487142 193.1
[M]- 373.21596858 193.1
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

patents stripe