CID 3078814

122807-55-0

Structural Information

Molecular Formula
C26H33N3O
SMILES
CCN(CC)CCCN1C(=O)CC(N2C(=C(C3=C2C1=CC=C3)C4=CC=CC=C4)C)C
InChI
InChI=1S/C26H33N3O/c1-5-27(6-2)16-11-17-28-23-15-10-14-22-25(21-12-8-7-9-13-21)20(4)29(26(22)23)19(3)18-24(28)30/h7-10,12-15,19H,5-6,11,16-18H2,1-4H3
InChIKey
NTJPJAIOGCXBHQ-UHFFFAOYSA-N
Compound name
9-[3-(diethylamino)propyl]-2,12-dimethyl-3-phenyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.26236 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.26964 205.8
[M+Na]+ 426.25158 212.8
[M-H]- 402.25508 213.6
[M+NH4]+ 421.29618 218.5
[M+K]+ 442.22552 210.4
[M+H-H2O]+ 386.25962 196.4
[M+HCOO]- 448.26056 223.6
[M+CH3COO]- 462.27621 214.7
[M+Na-2H]- 424.23703 204.9
[M]+ 403.26181 208.9
[M]- 403.26291 208.9
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.