PubChemLite - 3-amino-n-(4-{[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl}phenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (C27H21F3N6O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C4=C(S3)N=C(C=C4C(F)(F)F)C5=CC=CC=C5)N)C

InChI

InChI=1S/C27H21F3N6O3S2/c1-14-12-15(2)33-26(32-14)36-41(38,39)18-10-8-17(9-11-18)34-24(37)23-22(31)21-19(27(28,29)30)13-20(35-25(21)40-23)16-6-4-3-5-7-16/h3-13H,31H2,1-2H3,(H,34,37)(H,32,33,36)

InChIKey

USSJRTOOFPFWTP-UHFFFAOYSA-N

Compound name

3-amino-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-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]+	599.11418	234.6
[M+Na]+	621.09612	244.0
[M-H]-	597.09962	240.8
[M+NH4]+	616.14072	235.8
[M+K]+	637.07006	234.4
[M+H-H2O]+	581.10416	222.8
[M+HCOO]-	643.10510	241.2
[M+CH3COO]-	657.12075	239.6
[M+Na-2H]-	619.08157	237.6
[M]+	598.10635	236.2
[M]-	598.10745	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.11418

234.6

[M+Na]+

621.09612

244.0

[M-H]-

597.09962

240.8

[M+NH4]+

616.14072

235.8

[M+K]+

637.07006

234.4

[M+H-H2O]+

581.10416

222.8

[M+HCOO]-

643.10510

241.2

[M+CH3COO]-

657.12075

239.6

[M+Na-2H]-

619.08157

237.6

[M]+

598.10635

236.2

[M]-

598.10745

236.2

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

3-amino-n-(4-{[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl}phenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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