PubChemLite - Schembl27075728 (C27H32N6O3)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=CC(=C1)NC2=NC=CC(=N2)NC3=C(C=C(C=C3)C(=O)O)CN(C)C4CCCCC4

InChI

InChI=1S/C27H32N6O3/c1-18(34)29-21-7-6-8-22(16-21)30-27-28-14-13-25(32-27)31-24-12-11-19(26(35)36)15-20(24)17-33(2)23-9-4-3-5-10-23/h6-8,11-16,23H,3-5,9-10,17H2,1-2H3,(H,29,34)(H,35,36)(H2,28,30,31,32)

InChIKey

WMNKUUZYXBBEJH-UHFFFAOYSA-N

Compound name

4-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]-3-[[cyclohexyl(methyl)amino]methyl]benzoic acid

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]+	489.26088	214.6
[M+Na]+	511.24282	214.0
[M-H]-	487.24632	223.0
[M+NH4]+	506.28742	216.2
[M+K]+	527.21676	209.7
[M+H-H2O]+	471.25086	201.1
[M+HCOO]-	533.25180	231.9
[M+CH3COO]-	547.26745	251.4
[M+Na-2H]-	509.22827	215.4
[M]+	488.25305	209.5
[M]-	488.25415	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.26088

214.6

[M+Na]+

511.24282

214.0

[M-H]-

487.24632

223.0

[M+NH4]+

506.28742

216.2

[M+K]+

527.21676

209.7

[M+H-H2O]+

471.25086

201.1

[M+HCOO]-

533.25180

231.9

[M+CH3COO]-

547.26745

251.4

[M+Na-2H]-

509.22827

215.4

[M]+

488.25305

209.5

[M]-

488.25415

209.5

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

Schembl27075728

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe