CID 121596701

Ceralasertib [usan]

Structural Information

Molecular Formula
C20H24N6O2S
SMILES
C[C@@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)[S@](=N)(=O)C)C4=CN=CC5=C4C=CN5
InChI
InChI=1S/C20H24N6O2S/c1-13-12-28-8-7-26(13)18-9-17(20(4-5-20)29(2,21)27)24-19(25-18)15-10-22-11-16-14(15)3-6-23-16/h3,6,9-11,13,21,23H,4-5,7-8,12H2,1-2H3/t13-,29-/m1/s1
InChIKey
DTTJKLNXNZAVSM-JYCIKRDWSA-N
Compound name
imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

73
References

0
Patents

412.16815 Da
Monoisotopic Mass

2.3
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

No patent data available for this compound.