PubChemLite - Schembl1065532 (C28H32N6O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OCCCN(C2=CCC(=S(=O)=O)C=C2)C3=CC=C(C=C3)N)OC)CC4=CN=C(N=C4N)N

InChI

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

InChIKey

ISOVLFQSDVKDNT-UHFFFAOYSA-N

Compound name

5-[[4-[3-(4-amino-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)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	233.7
[M+Na]+	587.20472	237.2
[M-H]-	563.20822	243.1
[M+NH4]+	582.24932	233.4
[M+K]+	603.17866	231.8
[M+H-H2O]+	547.21276	220.2
[M+HCOO]-	609.21370	249.3
[M+CH3COO]-	623.22935	264.6
[M+Na-2H]-	585.19017	231.6
[M]+	564.21495	236.2
[M]-	564.21605	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.22278

233.7

[M+Na]+

587.20472

237.2

[M-H]-

563.20822

243.1

[M+NH4]+

582.24932

233.4

[M+K]+

603.17866

231.8

[M+H-H2O]+

547.21276

220.2

[M+HCOO]-

609.21370

249.3

[M+CH3COO]-

623.22935

264.6

[M+Na-2H]-

585.19017

231.6

[M]+

564.21495

236.2

[M]-

564.21605

236.2

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

Schembl1065532

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe