CID 59311617

Ds-2248

Structural Information

Molecular Formula
C20H23N7O2S
SMILES
CC1=CN=C(C(=C1OC)C)CN2C3=C4C(=N2)C=C(CSC4=NC(=N3)N)CC(=O)NC
InChI
InChI=1S/C20H23N7O2S/c1-10-7-23-14(11(2)17(10)29-4)8-27-18-16-13(26-27)5-12(6-15(28)22-3)9-30-19(16)25-20(21)24-18/h5,7H,6,8-9H2,1-4H3,(H,22,28)(H2,21,24,25)
InChIKey
GRBFSGXSMHPNMC-UHFFFAOYSA-N
Compound name
2-[6-amino-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N-methylacetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

425.1634 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.17068 202.6
[M+Na]+ 448.15262 213.6
[M+NH4]+ 443.19722 207.0
[M+K]+ 464.12656 208.8
[M-H]- 424.15612 204.4
[M+Na-2H]- 446.13807 205.6
[M]+ 425.16285 205.0
[M]- 425.16395 205.0
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

patents stripe