PubChemLite - 1407966-77-1 (C30H33N7O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NC(=O)C2=CC=CC(=C2)C3=NN(C4=NC=NC(=C34)N)[C@@H]5CCCN(C5)C(=O)C=C)C(C)C

InChI

InChI=1S/C30H33N7O2/c1-5-25(38)36-13-7-10-23(16-36)37-29-26(28(31)32-17-33-29)27(35-37)20-8-6-9-21(15-20)30(39)34-22-11-12-24(18(2)3)19(4)14-22/h5-6,8-9,11-12,14-15,17-18,23H,1,7,10,13,16H2,2-4H3,(H,34,39)(H2,31,32,33)/t23-/m1/s1

InChIKey

CGJVMKJGKFEHTL-HSZRJFAPSA-N

Compound name

3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide

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]+	524.27688	231.4
[M+Na]+	546.25882	236.2
[M-H]-	522.26232	238.4
[M+NH4]+	541.30342	231.6
[M+K]+	562.23276	227.8
[M+H-H2O]+	506.26686	217.6
[M+HCOO]-	568.26780	242.6
[M+CH3COO]-	582.28345	235.7
[M+Na-2H]-	544.24427	226.8
[M]+	523.26905	229.1
[M]-	523.27015	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.27688

231.4

[M+Na]+

546.25882

236.2

[M-H]-

522.26232

238.4

[M+NH4]+

541.30342

231.6

[M+K]+

562.23276

227.8

[M+H-H2O]+

506.26686

217.6

[M+HCOO]-

568.26780

242.6

[M+CH3COO]-

582.28345

235.7

[M+Na-2H]-

544.24427

226.8

[M]+

523.26905

229.1

[M]-

523.27015

229.1

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

1407966-77-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe