CID 470744

Bdbm2097

Structural Information

Molecular Formula
C21H20IN5O
SMILES
CCN1C2=C(C=CC(=N2)I)N(C(=O)C3=C1N=CC(=C3)CCC4=CC=NC=C4)C
InChI
InChI=1S/C21H20IN5O/c1-3-27-19-16(21(28)26(2)17-6-7-18(22)25-20(17)27)12-15(13-24-19)5-4-14-8-10-23-11-9-14/h6-13H,3-5H2,1-2H3
InChIKey
KZBYGJHGWIMULJ-UHFFFAOYSA-N
Compound name
2-ethyl-5-iodo-9-methyl-13-(2-pyridin-4-ylethyl)-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

6
Patents

485.07126 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.07854 190.2
[M+Na]+ 508.06048 193.8
[M-H]- 484.06398 186.8
[M+NH4]+ 503.10508 193.5
[M+K]+ 524.03442 195.6
[M+H-H2O]+ 468.06852 174.4
[M+HCOO]- 530.06946 199.1
[M+CH3COO]- 544.08511 194.8
[M+Na-2H]- 506.04593 184.7
[M]+ 485.07071 187.7
[M]- 485.07181 187.7
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.