CID 470754

Bdbm2091

Structural Information

Molecular Formula
C22H23N5O
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCC4=CC(=CC=C4)N)C
InChI
InChI=1S/C22H23N5O/c1-3-27-20-18(22(28)26(2)19-8-5-11-24-21(19)27)13-16(14-25-20)10-9-15-6-4-7-17(23)12-15/h4-8,11-14H,3,9-10,23H2,1-2H3
InChIKey
PDGLHDNSYURVOE-UHFFFAOYSA-N
Compound name
13-[2-(3-aminophenyl)ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

373.19025 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.19753 197.6
[M+Na]+ 396.17947 206.9
[M-H]- 372.18297 202.0
[M+NH4]+ 391.22407 205.9
[M+K]+ 412.15341 203.6
[M+H-H2O]+ 356.18751 185.6
[M+HCOO]- 418.18845 212.2
[M+CH3COO]- 432.20410 205.7
[M+Na-2H]- 394.16492 201.1
[M]+ 373.18970 195.9
[M]- 373.19080 195.9
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.