PubChemLite - K-220 (C26H28N6O4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CC2=CN=C(N=C2N)N)OCCNC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)N

InChI

InChI=1S/C26H28N6O4S/c1-35-24-15-17(14-18-16-31-26(29)32-25(18)28)2-11-23(24)36-13-12-30-20-5-9-22(10-6-20)37(33,34)21-7-3-19(27)4-8-21/h2-11,15-16,30H,12-14,27H2,1H3,(H4,28,29,31,32)

InChIKey

XQAWVWHATMFVDD-UHFFFAOYSA-N

Compound name

5-[[4-[2-[4-(4-aminophenyl)sulfonylanilino]ethoxy]-3-methoxyphenyl]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]+	521.19658	221.9
[M+Na]+	543.17852	227.3
[M-H]-	519.18202	230.6
[M+NH4]+	538.22312	223.0
[M+K]+	559.15246	220.0
[M+H-H2O]+	503.18656	209.3
[M+HCOO]-	565.18750	238.3
[M+CH3COO]-	579.20315	252.9
[M+Na-2H]-	541.16397	224.7
[M]+	520.18875	223.0
[M]-	520.18985	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.19658

221.9

[M+Na]+

543.17852

227.3

[M-H]-

519.18202

230.6

[M+NH4]+

538.22312

223.0

[M+K]+

559.15246

220.0

[M+H-H2O]+

503.18656

209.3

[M+HCOO]-

565.18750

238.3

[M+CH3COO]-

579.20315

252.9

[M+Na-2H]-

541.16397

224.7

[M]+

520.18875

223.0

[M]-

520.18985

223.0

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

K-220

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe