CID 59473233

Entospletinib

Structural Information

Molecular Formula
C23H21N7O
SMILES
C1COCCN1C2=CC=C(C=C2)NC3=NC(=CN4C3=NC=C4)C5=CC6=C(C=C5)C=NN6
InChI
InChI=1S/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)
InChIKey
XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Compound name
6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

49
References

1924
Patents

411.18076 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.188036 191.8
[M+Na]+ 434.169978 200.5
[M-H]- 410.173484 199.0
[M+NH4]+ 429.214583 196.5
[M+K]+ 450.143918 192.2
[M+H-H2O]+ 394.178020 178.7
[M+HCOO]- 456.178961 205.5
[M+CH3COO]- 470.194611 199.5
[M+Na-2H]- 432.155426 195.1
[M]+ 411.18021142 190.6
[M]- 411.18130858 190.6
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