CID 54761306

Azd6738

Structural Information

Molecular Formula
C20H24N6O2S
SMILES
C[C@@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)[S@](=N)(=O)C)C4=C5C=CNC5=NC=C4
InChI
InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1
InChIKey
OHUHVTCQTUDPIJ-JYCIKRDWSA-N
Compound name
imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

85
References

148
Patents

412.16815 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.17543 198.3
[M+Na]+ 435.15737 213.5
[M+NH4]+ 430.20197 206.0
[M+K]+ 451.13131 206.8
[M-H]- 411.16087 210.6
[M+Na-2H]- 433.14282 208.9
[M]+ 412.16760 205.7
[M]- 412.16870 205.7
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