PubChemLite - Drs-82 (C28H32N6O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N)S(=O)(=O)C2=CC=C(C=C2)NCCOC3=C(C=C(C=C3OC)CC4=CN=C(N=C4N)N)OC

InChI

InChI=1S/C28H32N6O5S/c1-17-12-20(29)4-9-25(17)40(35,36)22-7-5-21(6-8-22)32-10-11-39-26-23(37-2)14-18(15-24(26)38-3)13-19-16-33-28(31)34-27(19)30/h4-9,12,14-16,32H,10-11,13,29H2,1-3H3,(H4,30,31,33,34)

InChIKey

BVSOEHVKRSLWRG-UHFFFAOYSA-N

Compound name

5-[[4-[2-[4-(4-amino-2-methylphenyl)sulfonylanilino]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine

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]+	565.22278	235.8
[M+Na]+	587.20472	241.2
[M-H]-	563.20822	244.7
[M+NH4]+	582.24932	235.4
[M+K]+	603.17866	234.9
[M+H-H2O]+	547.21276	222.7
[M+HCOO]-	609.21370	251.3
[M+CH3COO]-	623.22935	263.6
[M+Na-2H]-	585.19017	236.4
[M]+	564.21495	239.5
[M]-	564.21605	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.22278

235.8

[M+Na]+

587.20472

241.2

[M-H]-

563.20822

244.7

[M+NH4]+

582.24932

235.4

[M+K]+

603.17866

234.9

[M+H-H2O]+

547.21276

222.7

[M+HCOO]-

609.21370

251.3

[M+CH3COO]-

623.22935

263.6

[M+Na-2H]-

585.19017

236.4

[M]+

564.21495

239.5

[M]-

564.21605

239.5

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

Drs-82

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe