PubChemLite - Chembl5412355 (C31H28N6O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OC2=NC(=NC=C2C#CC(=O)NC3CCC(CC3)C(=O)OC)NC4=CC=C(C=C4)C#N)C)C#N

InChI

InChI=1S/C31H28N6O4/c1-19-14-22(17-33)15-20(2)28(19)41-29-24(18-34-31(37-29)36-26-9-4-21(16-32)5-10-26)8-13-27(38)35-25-11-6-23(7-12-25)30(39)40-3/h4-5,9-10,14-15,18,23,25H,6-7,11-12H2,1-3H3,(H,35,38)(H,34,36,37)

InChIKey

ROIBJOHEFFPIQL-UHFFFAOYSA-N

Compound name

methyl 4-[3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-ynoylamino]cyclohexane-1-carboxylate

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]+	549.22448	206.8
[M+Na]+	571.20642	212.3
[M-H]-	547.20992	208.4
[M+NH4]+	566.25102	206.2
[M+K]+	587.18036	205.5
[M+H-H2O]+	531.21446	190.9
[M+HCOO]-	593.21540	207.3
[M+CH3COO]-	607.23105	258.7
[M+Na-2H]-	569.19187	200.6
[M]+	548.21665	197.0
[M]-	548.21775	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.22448

206.8

[M+Na]+

571.20642

212.3

[M-H]-

547.20992

208.4

[M+NH4]+

566.25102

206.2

[M+K]+

587.18036

205.5

[M+H-H2O]+

531.21446

190.9

[M+HCOO]-

593.21540

207.3

[M+CH3COO]-

607.23105

258.7

[M+Na-2H]-

569.19187

200.6

[M]+

548.21665

197.0

[M]-

548.21775

197.0

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

Chembl5412355

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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