CID 3069670

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

Structural Information

Molecular Formula
C32H30N4
SMILES
CN(C)CCCN1C2=CC=CC=C2C3=C(C4=CC=CC=C41)N(N=C3C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C32H30N4/c1-34(2)22-13-23-35-28-20-11-9-18-26(28)30-31(24-14-5-3-6-15-24)33-36(25-16-7-4-8-17-25)32(30)27-19-10-12-21-29(27)35/h3-12,14-21H,13,22-23H2,1-2H3
InChIKey
QLZLCVWTIDSWKL-UHFFFAOYSA-N
Compound name
3-(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-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.24704 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.25432 224.0
[M+Na]+ 493.23626 231.3
[M-H]- 469.23976 234.4
[M+NH4]+ 488.28086 232.2
[M+K]+ 509.21020 225.6
[M+H-H2O]+ 453.24430 211.6
[M+HCOO]- 515.24524 239.9
[M+CH3COO]- 529.26089 230.9
[M+Na-2H]- 491.22171 225.5
[M]+ 470.24649 223.7
[M]- 470.24759 223.7
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.