PubChemLite - 5-[[3,5-dimethoxy-4-[3-[4-(4-nitrophenyl)sulfonylanilino]propoxy]phenyl]methyl]pyrimidine-2,4-diamine (C28H30N6O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H30N6O7S/c1-39-24-15-18(14-19-17-32-28(30)33-27(19)29)16-25(40-2)26(24)41-13-3-12-31-20-4-8-22(9-5-20)42(37,38)23-10-6-21(7-11-23)34(35)36/h4-11,15-17,31H,3,12-14H2,1-2H3,(H4,29,30,32,33)

InChIKey

YJPQCSITRXSWHZ-UHFFFAOYSA-N

Compound name

5-[[3,5-dimethoxy-4-[3-[4-(4-nitrophenyl)sulfonylanilino]propoxy]phenyl]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]+	595.19698	235.7
[M+Na]+	617.17892	237.2
[M-H]-	593.18242	244.3
[M+NH4]+	612.22352	232.6
[M+K]+	633.15286	227.7
[M+H-H2O]+	577.18696	225.9
[M+HCOO]-	639.18790	251.3
[M+CH3COO]-	653.20355	257.6
[M+Na-2H]-	615.16437	241.2
[M]+	594.18915	237.7
[M]-	594.19025	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.19698

235.7

[M+Na]+

617.17892

237.2

[M-H]-

593.18242

244.3

[M+NH4]+

612.22352

232.6

[M+K]+

633.15286

227.7

[M+H-H2O]+

577.18696

225.9

[M+HCOO]-

639.18790

251.3

[M+CH3COO]-

653.20355

257.6

[M+Na-2H]-

615.16437

241.2

[M]+

594.18915

237.7

[M]-

594.19025

237.7

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

5-[[3,5-dimethoxy-4-[3-[4-(4-nitrophenyl)sulfonylanilino]propoxy]phenyl]methyl]pyrimidine-2,4-diamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe