PubChemLite - Schembl9657282 (C27H30N6O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H30N6O4S/c1-36-24-12-3-18(15-19-17-31-27(30)32-26(19)29)16-25(24)37-14-2-13-33(21-6-4-20(28)5-7-21)22-8-10-23(11-9-22)38(34)35/h3-10,12,16-17H,2,11,13-15,28H2,1H3,(H4,29,30,31,32)

InChIKey

ASSUPGVCDQAZBQ-UHFFFAOYSA-N

Compound name

5-[[3-[3-(4-amino-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)propoxy]-4-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]+	535.21218	226.0
[M+Na]+	557.19412	229.8
[M-H]-	533.19762	235.3
[M+NH4]+	552.23872	226.9
[M+K]+	573.16806	223.4
[M+H-H2O]+	517.20216	212.9
[M+HCOO]-	579.20310	241.9
[M+CH3COO]-	593.21875	258.1
[M+Na-2H]-	555.17957	224.8
[M]+	534.20435	226.6
[M]-	534.20545	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.21218

226.0

[M+Na]+

557.19412

229.8

[M-H]-

533.19762

235.3

[M+NH4]+

552.23872

226.9

[M+K]+

573.16806

223.4

[M+H-H2O]+

517.20216

212.9

[M+HCOO]-

579.20310

241.9

[M+CH3COO]-

593.21875

258.1

[M+Na-2H]-

555.17957

224.8

[M]+

534.20435

226.6

[M]-

534.20545

226.6

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

Schembl9657282

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe