CID 3069662

Dibenzo(b,f)pyrazolo(3,4-d)azepine-8(1h)-ethanamine, n,n-dimethyl-1,3-diphenyl-, monohydrochloride

Structural Information

Molecular Formula
C31H28N4
SMILES
CN(C)CCN1C2=CC=CC=C2C3=C(C4=CC=CC=C41)N(N=C3C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H28N4/c1-33(2)21-22-34-27-19-11-9-17-25(27)29-30(23-13-5-3-6-14-23)32-35(24-15-7-4-8-16-24)31(29)26-18-10-12-20-28(26)34/h3-20H,21-22H2,1-2H3
InChIKey
UYZQYOAJTPLNEX-UHFFFAOYSA-N
Compound name
2-(3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.23138 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.23866 219.8
[M+Na]+ 479.22060 227.6
[M-H]- 455.22410 230.4
[M+NH4]+ 474.26520 228.6
[M+K]+ 495.19454 222.1
[M+H-H2O]+ 439.22864 207.7
[M+HCOO]- 501.22958 236.1
[M+CH3COO]- 515.24523 227.2
[M+Na-2H]- 477.20605 221.8
[M]+ 456.23083 219.3
[M]- 456.23193 219.3
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.