PubChemLite - Um-164 (C30H31F3N8O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)NC(=O)C3=CN=C(S3)NC4=CC(=NC(=N4)C)N5CCN(CC5)CCO

InChI

InChI=1S/C30H31F3N8O3S/c1-18-6-7-22(37-27(43)20-4-3-5-21(14-20)30(31,32)33)15-23(18)38-28(44)24-17-34-29(45-24)39-25-16-26(36-19(2)35-25)41-10-8-40(9-11-41)12-13-42/h3-7,14-17,42H,8-13H2,1-2H3,(H,37,43)(H,38,44)(H,34,35,36,39)

InChIKey

ANEBQUSWQAQFQB-UHFFFAOYSA-N

Compound name

2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide

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]+	641.22648	233.1
[M+Na]+	663.20842	239.6
[M+NH4]+	658.25302	233.0
[M+K]+	679.18236	236.4
[M-H]-	639.21192	234.5
[M+Na-2H]-	661.19387	238.6
[M]+	640.21865	234.0
[M]-	640.21975	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.22648

233.1

[M+Na]+

663.20842

239.6

[M+NH4]+

658.25302

233.0

[M+K]+

679.18236

236.4

[M-H]-

639.21192

234.5

[M+Na-2H]-

661.19387

238.6

[M]+

640.21865

234.0

[M]-

640.21975

234.0

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

Um-164

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe