PubChemLite - K-130 (C28H32N6O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OCCCNC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)N)OC)CC4=CN=C(N=C4N)N

InChI

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

InChIKey

APHUYJDVDCMMIF-UHFFFAOYSA-N

Compound name

5-[[4-[3-[4-(4-aminophenyl)sulfonylanilino]propoxy]-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	233.5
[M+Na]+	587.20472	238.1
[M-H]-	563.20822	242.0
[M+NH4]+	582.24932	232.9
[M+K]+	603.17866	231.7
[M+H-H2O]+	547.21276	220.3
[M+HCOO]-	609.21370	249.2
[M+CH3COO]-	623.22935	262.2
[M+Na-2H]-	585.19017	235.1
[M]+	564.21495	236.8
[M]-	564.21605	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.22278

233.5

[M+Na]+

587.20472

238.1

[M-H]-

563.20822

242.0

[M+NH4]+

582.24932

232.9

[M+K]+

603.17866

231.7

[M+H-H2O]+

547.21276

220.3

[M+HCOO]-

609.21370

249.2

[M+CH3COO]-

623.22935

262.2

[M+Na-2H]-

585.19017

235.1

[M]+

564.21495

236.8

[M]-

564.21605

236.8

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

K-130

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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