PubChemLite - 1246203-32-6 (C26H30F2N8O4S)

Structural Information

Molecular Formula

SMILES

CN(C)CCS(=O)(=O)NC1=CC=C(C=C1)C2=NC(=NC(=N2)N3CCOCC3)N4C5=C(C(=CC=C5)OC)N=C4C(F)F

InChI

InChI=1S/C26H30F2N8O4S/c1-34(2)13-16-41(37,38)33-18-9-7-17(8-10-18)23-30-25(35-11-14-40-15-12-35)32-26(31-23)36-19-5-4-6-20(39-3)21(19)29-24(36)22(27)28/h4-10,22,33H,11-16H2,1-3H3

InChIKey

GDCJHDUWWAKBIW-UHFFFAOYSA-N

Compound name

N-[4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-2-(dimethylamino)ethanesulfonamide

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]+	589.21518	234.6
[M+Na]+	611.19712	241.2
[M-H]-	587.20062	240.5
[M+NH4]+	606.24172	231.1
[M+K]+	627.17106	235.4
[M+H-H2O]+	571.20516	220.6
[M+HCOO]-	633.20610	240.3
[M+CH3COO]-	647.22175	238.7
[M+Na-2H]-	609.18257	234.6
[M]+	588.20735	238.2
[M]-	588.20845	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.21518

234.6

[M+Na]+

611.19712

241.2

[M-H]-

587.20062

240.5

[M+NH4]+

606.24172

231.1

[M+K]+

627.17106

235.4

[M+H-H2O]+

571.20516

220.6

[M+HCOO]-

633.20610

240.3

[M+CH3COO]-

647.22175

238.7

[M+Na-2H]-

609.18257

234.6

[M]+

588.20735

238.2

[M]-

588.20845

238.2

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

1246203-32-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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