CID 10195250

Bentamapimod

Structural Information

Molecular Formula
C25H23N5O2S
SMILES
C1COCCN1CC2=CC=C(C=C2)COC3=NC=CC(=N3)C(C#N)C4=NC5=CC=CC=C5S4
InChI
InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2
InChIKey
XCPPIJCBCWUBNT-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

589
Patents

457.15726 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.16454 206.1
[M+Na]+ 480.14648 221.2
[M+NH4]+ 475.19108 209.8
[M+K]+ 496.12042 209.4
[M-H]- 456.14998 206.1
[M+Na-2H]- 478.13193 212.2
[M]+ 457.15671 208.1
[M]- 457.15781 208.1
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