CID 3078812

122807-54-9

Structural Information

Molecular Formula
C25H31N3O
SMILES
CCN(CC)CCN1C(=O)CC(N2C(=C(C3=C2C1=CC=C3)C4=CC=CC=C4)C)C
InChI
InChI=1S/C25H31N3O/c1-5-26(6-2)15-16-27-22-14-10-13-21-24(20-11-8-7-9-12-20)19(4)28(25(21)22)18(3)17-23(27)29/h7-14,18H,5-6,15-17H2,1-4H3
InChIKey
XDJVYBCWWQDAAD-UHFFFAOYSA-N
Compound name
9-[2-(diethylamino)ethyl]-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

389.2467 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.253976 201.3
[M+Na]+ 412.235918 208.8
[M-H]- 388.239424 209.4
[M+NH4]+ 407.280523 214.7
[M+K]+ 428.209858 206.7
[M+H-H2O]+ 372.243960 192.2
[M+HCOO]- 434.244901 219.6
[M+CH3COO]- 448.260551 210.7
[M+Na-2H]- 410.221366 201.0
[M]+ 389.24615142 204.2
[M]- 389.24724858 204.2
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.