Itk inhibitor 2 (C25H33N5O2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N(C)C1=CC2=C(C=C1)C=C(N2)C3=NNC4=C3CCC(C4)(C)C)N5CCOCC5

InChI

InChI=1S/C25H33N5O2/c1-16(30-9-11-32-12-10-30)24(31)29(4)18-6-5-17-13-21(26-20(17)14-18)23-19-7-8-25(2,3)15-22(19)27-28-23/h5-6,13-14,16,26H,7-12,15H2,1-4H3,(H,27,28)/t16-/m0/s1

InChIKey

ZZZXGCPVQQOASC-INIZCTEOSA-N

Compound name

(2S)-N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-morpholin-4-ylpropanamide

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]+	436.270706	206.0
[M+Na]+	458.252648	209.8
[M-H]-	434.256154	211.3
[M+NH4]+	453.297253	214.6
[M+K]+	474.226588	205.1
[M+H-H2O]+	418.260690	195.4
[M+HCOO]-	480.261631	214.1
[M+CH3COO]-	494.277281	212.0
[M+Na-2H]-	456.238096	202.0
[M]+	435.26288142	202.2
[M]-	435.26397858	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.270706

206.0

[M+Na]+

458.252648

209.8

[M-H]-

434.256154

211.3

[M+NH4]+

453.297253

214.6

[M+K]+

474.226588

205.1

[M+H-H2O]+

418.260690

195.4

[M+HCOO]-

480.261631

214.1

[M+CH3COO]-

494.277281

212.0

[M+Na-2H]-

456.238096

202.0

[M]+

435.26288142

202.2

[M]-

435.26397858

202.2

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

Itk inhibitor 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe