CID 46241268

Vesatolimod

Structural Information

Molecular Formula
C22H30N6O2
SMILES
CCCCOC1=NC(=C2C(=N1)N(CC(=O)N2)CC3=CC=CC(=C3)CN4CCCC4)N
InChI
InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)
InChIKey
VFOKSTCIRGDTBR-UHFFFAOYSA-N
Compound name
4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

54
References

2008
Patents

410.243 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.25028 203.4
[M+Na]+ 433.23222 208.0
[M-H]- 409.23572 204.7
[M+NH4]+ 428.27682 208.2
[M+K]+ 449.20616 200.2
[M+H-H2O]+ 393.24026 190.5
[M+HCOO]- 455.24120 213.6
[M+CH3COO]- 469.25685 208.7
[M+Na-2H]- 431.21767 201.3
[M]+ 410.24245 199.5
[M]- 410.24355 199.5
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