PubChemLite - 4-[5-(trans-4-aminocyclohexylamino)-3-isopropylpyrazolo[1,5-a]pyrimidin-7-ylamino]-n,n-dimethylbenzenesulfonamide (C23H33N7O2S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2N=C(C=C(N2N=C1)NC3=CC=C(C=C3)S(=O)(=O)N(C)C)NC4CCC(CC4)N

InChI

InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)

InChIKey

MDIWBYRNTPTYQI-UHFFFAOYSA-N

Compound name

4-[[5-[(4-aminocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide

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]+	472.24892	209.5
[M+Na]+	494.23086	214.0
[M-H]-	470.23436	217.0
[M+NH4]+	489.27546	215.9
[M+K]+	510.20480	209.0
[M+H-H2O]+	454.23890	199.4
[M+HCOO]-	516.23984	222.9
[M+CH3COO]-	530.25549	247.7
[M+Na-2H]-	492.21631	210.9
[M]+	471.24109	209.9
[M]-	471.24219	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.24892

209.5

[M+Na]+

494.23086

214.0

[M-H]-

470.23436

217.0

[M+NH4]+

489.27546

215.9

[M+K]+

510.20480

209.0

[M+H-H2O]+

454.23890

199.4

[M+HCOO]-

516.23984

222.9

[M+CH3COO]-

530.25549

247.7

[M+Na-2H]-

492.21631

210.9

[M]+

471.24109

209.9

[M]-

471.24219

209.9

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

4-[5-(trans-4-aminocyclohexylamino)-3-isopropylpyrazolo[1,5-a]pyrimidin-7-ylamino]-n,n-dimethylbenzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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