PubChemLite - K-107 (C27H30N6O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OCCNC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)N)OC)CC4=CN=C(N=C4N)N

InChI

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

InChIKey

DUNKUFXZAZMRCV-UHFFFAOYSA-N

Compound name

5-[[4-[2-[4-(4-aminophenyl)sulfonylanilino]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	229.8
[M+Na]+	573.18902	235.0
[M-H]-	549.19252	238.6
[M+NH4]+	568.23362	229.8
[M+K]+	589.16296	228.7
[M+H-H2O]+	533.19706	216.8
[M+HCOO]-	595.19800	245.9
[M+CH3COO]-	609.21365	259.4
[M+Na-2H]-	571.17447	231.8
[M]+	550.19925	232.8
[M]-	550.20035	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.20708

229.8

[M+Na]+

573.18902

235.0

[M-H]-

549.19252

238.6

[M+NH4]+

568.23362

229.8

[M+K]+

589.16296

228.7

[M+H-H2O]+

533.19706

216.8

[M+HCOO]-

595.19800

245.9

[M+CH3COO]-

609.21365

259.4

[M+Na-2H]-

571.17447

231.8

[M]+

550.19925

232.8

[M]-

550.20035

232.8

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

K-107

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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