PubChemLite - Ceralasertib [usan] (C20H24N6O2S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	413.17543	203.1
[M+Na]+	435.15737	213.8
[M-H]-	411.16087	209.9
[M+NH4]+	430.20197	205.3
[M+K]+	451.13131	206.6
[M+H-H2O]+	395.16541	194.1
[M+HCOO]-	457.16635	211.6
[M+CH3COO]-	471.18200	210.2
[M+Na-2H]-	433.14282	205.3
[M]+	412.16760	205.0
[M]-	412.16870	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.17543

203.1

[M+Na]+

435.15737

213.8

[M-H]-

411.16087

209.9

[M+NH4]+

430.20197

205.3

[M+K]+

451.13131

206.6

[M+H-H2O]+

395.16541

194.1

[M+HCOO]-

457.16635

211.6

[M+CH3COO]-

471.18200

210.2

[M+Na-2H]-

433.14282

205.3

[M]+

412.16760

205.0

[M]-

412.16870

205.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ceralasertib [usan]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe