PubChemLite - Chembl1762546 (C24H29N5O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)CO)N(C)C2=NC(=NC=C2)NC3=CC(=CC(=C3)S(=O)(=O)C)N4CCOCC4

InChI

InChI=1S/C24H29N5O4S/c1-17-4-5-18(16-30)12-22(17)28(2)23-6-7-25-24(27-23)26-19-13-20(29-8-10-33-11-9-29)15-21(14-19)34(3,31)32/h4-7,12-15,30H,8-11,16H2,1-3H3,(H,25,26,27)

InChIKey

IVWHSTCJCURGMH-UHFFFAOYSA-N

Compound name

[4-methyl-3-[methyl-[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol

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]+	484.20131	212.6
[M+Na]+	506.18325	225.3
[M+NH4]+	501.22785	217.0
[M+K]+	522.15719	218.1
[M-H]-	482.18675	220.0
[M+Na-2H]-	504.16870	221.1
[M]+	483.19348	216.8
[M]-	483.19458	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.20131

212.6

[M+Na]+

506.18325

225.3

[M+NH4]+

501.22785

217.0

[M+K]+

522.15719

218.1

[M-H]-

482.18675

220.0

[M+Na-2H]-

504.16870

221.1

[M]+

483.19348

216.8

[M]-

483.19458

216.8

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

Chembl1762546

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe