PubChemLite - Chembl367220 (C22H27N5O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NCCCOC2=C(C=C(C=C2)COC3=CN=C(N=C3N)N)OC

InChI

InChI=1S/C22H27N5O5S/c1-15-4-7-17(8-5-15)33(28,29)26-10-3-11-31-18-9-6-16(12-19(18)30-2)14-32-20-13-25-22(24)27-21(20)23/h4-9,12-13,26H,3,10-11,14H2,1-2H3,(H4,23,24,25,27)

InChIKey

HLQVBNCZKIUIKS-UHFFFAOYSA-N

Compound name

N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]-2-methoxyphenoxy]propyl]-4-methylbenzenesulfonamide

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]+	474.18056	210.7
[M+Na]+	496.16250	216.4
[M-H]-	472.16600	216.9
[M+NH4]+	491.20710	214.7
[M+K]+	512.13644	210.8
[M+H-H2O]+	456.17054	199.1
[M+HCOO]-	518.17148	227.2
[M+CH3COO]-	532.18713	241.0
[M+Na-2H]-	494.14795	213.4
[M]+	473.17273	215.6
[M]-	473.17383	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.18056

210.7

[M+Na]+

496.16250

216.4

[M-H]-

472.16600

216.9

[M+NH4]+

491.20710

214.7

[M+K]+

512.13644

210.8

[M+H-H2O]+

456.17054

199.1

[M+HCOO]-

518.17148

227.2

[M+CH3COO]-

532.18713

241.0

[M+Na-2H]-

494.14795

213.4

[M]+

473.17273

215.6

[M]-

473.17383

215.6

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

Chembl367220

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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