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]+ 390.25398 201.3
[M+Na]+ 412.23592 208.8
[M-H]- 388.23942 209.4
[M+NH4]+ 407.28052 214.7
[M+K]+ 428.20986 206.7
[M+H-H2O]+ 372.24396 192.2
[M+HCOO]- 434.24490 219.6
[M+CH3COO]- 448.26055 210.7
[M+Na-2H]- 410.22137 201.0
[M]+ 389.24615 204.2
[M]- 389.24725 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.