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

literature stripe

Patent stripe

patents stripe