PubChemLite - Schembl9655665 (C28H30N6O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

DNLHYQRZJUXLII-UHFFFAOYSA-N

Compound name

5-[[3,5-dimethoxy-4-[3-(4-nitro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)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	236.0
[M+Na]+	617.17892	236.5
[M-H]-	593.18242	245.4
[M+NH4]+	612.22352	233.3
[M+K]+	633.15286	227.9
[M+H-H2O]+	577.18696	226.1
[M+HCOO]-	639.18790	251.5
[M+CH3COO]-	653.20355	259.9
[M+Na-2H]-	615.16437	237.4
[M]+	594.18915	237.3
[M]-	594.19025	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.19698

236.0

[M+Na]+

617.17892

236.5

[M-H]-

593.18242

245.4

[M+NH4]+

612.22352

233.3

[M+K]+

633.15286

227.9

[M+H-H2O]+

577.18696

226.1

[M+HCOO]-

639.18790

251.5

[M+CH3COO]-

653.20355

259.9

[M+Na-2H]-

615.16437

237.4

[M]+

594.18915

237.3

[M]-

594.19025

237.3

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

Schembl9655665

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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