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

literature stripe

Patent stripe

patents stripe