CID 470760

Bdbm2110

Structural Information

Molecular Formula
C22H22ClN5O2
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCC4=CC(=NC=C4)CO)C
InChI
InChI=1S/C22H22ClN5O2/c1-3-28-20-17(22(30)27(2)18-6-7-19(23)26-21(18)28)11-15(12-25-20)5-4-14-8-9-24-16(10-14)13-29/h6-12,29H,3-5,13H2,1-2H3
InChIKey
NVNZPDYBQNEBRX-UHFFFAOYSA-N
Compound name
5-chloro-2-ethyl-13-[2-[2-(hydroxymethyl)pyridin-4-yl]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

4
Patents

423.1462 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.15348 205.6
[M+Na]+ 446.13542 217.2
[M-H]- 422.13892 207.7
[M+NH4]+ 441.18002 211.6
[M+K]+ 462.10936 212.9
[M+H-H2O]+ 406.14346 192.3
[M+HCOO]- 468.14440 212.9
[M+CH3COO]- 482.16005 212.9
[M+Na-2H]- 444.12087 208.0
[M]+ 423.14565 207.6
[M]- 423.14675 207.6
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.