PubChemLite - Alnodesertib (C18H24N6O2S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1COCCN1C2=NC(=NC(=C2)N=[S@](=O)(C)C3CC3)C4=CC(=NC=C4)N

InChI

InChI=1S/C18H24N6O2S/c1-12-11-26-8-7-24(12)17-10-16(23-27(2,25)14-3-4-14)21-18(22-17)13-5-6-20-15(19)9-13/h5-6,9-10,12,14H,3-4,7-8,11H2,1-2H3,(H2,19,20)/t12-,27+/m1/s1

InChIKey

JHPDHYAMSPMBIF-MUDIAHQHSA-N

Compound name

4-[4-[(cyclopropyl-methyl-oxo-lambda6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine

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]+	389.17543	199.4
[M+Na]+	411.15737	207.8
[M-H]-	387.16087	208.0
[M+NH4]+	406.20197	199.9
[M+K]+	427.13131	201.3
[M+H-H2O]+	371.16541	188.4
[M+HCOO]-	433.16635	211.4
[M+CH3COO]-	447.18200	206.7
[M+Na-2H]-	409.14282	201.0
[M]+	388.16760	200.1
[M]-	388.16870	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.17543

199.4

[M+Na]+

411.15737

207.8

[M-H]-

387.16087

208.0

[M+NH4]+

406.20197

199.9

[M+K]+

427.13131

201.3

[M+H-H2O]+

371.16541

188.4

[M+HCOO]-

433.16635

211.4

[M+CH3COO]-

447.18200

206.7

[M+Na-2H]-

409.14282

201.0

[M]+

388.16760

200.1

[M]-

388.16870

200.1

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

Alnodesertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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