PubChemLite - Schembl9655409 (C27H30N6O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OCCN(C2=CCC(=S(=O)=O)C=C2)C3=CC=C(C=C3)N)OC)CC4=CN=C(N=C4N)N

InChI

InChI=1S/C27H30N6O5S/c1-36-23-14-17(13-18-16-31-27(30)32-26(18)29)15-24(37-2)25(23)38-12-11-33(20-5-3-19(28)4-6-20)21-7-9-22(10-8-21)39(34)35/h3-9,14-16H,10-13,28H2,1-2H3,(H4,29,30,31,32)

InChIKey

KBXZCWRBDWQOHR-UHFFFAOYSA-N

Compound name

5-[[4-[2-(4-amino-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)ethoxy]-3,5-dimethoxyphenyl]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]+	551.20708	229.9
[M+Na]+	573.18902	234.0
[M-H]-	549.19252	239.6
[M+NH4]+	568.23362	230.2
[M+K]+	589.16296	228.6
[M+H-H2O]+	533.19706	216.7
[M+HCOO]-	595.19800	245.9
[M+CH3COO]-	609.21365	261.9
[M+Na-2H]-	571.17447	228.2
[M]+	550.19925	232.2
[M]-	550.20035	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.20708

229.9

[M+Na]+

573.18902

234.0

[M-H]-

549.19252

239.6

[M+NH4]+

568.23362

230.2

[M+K]+

589.16296

228.6

[M+H-H2O]+

533.19706

216.7

[M+HCOO]-

595.19800

245.9

[M+CH3COO]-

609.21365

261.9

[M+Na-2H]-

571.17447

228.2

[M]+

550.19925

232.2

[M]-

550.20035

232.2

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

Schembl9655409

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe