PubChemLite - Temuterkib (C22H27N7O2S)

Structural Information

Molecular Formula

SMILES

CC1(C2=C(C=C(S2)C3=NC(=NC=C3)NC4=CC=NN4C)C(=O)N1CCN5CCOCC5)C

InChI

InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26)

InChIKey

JNPRPMBJODOFEC-UHFFFAOYSA-N

Compound name

6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one

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]+	454.20198	203.8
[M+Na]+	476.18392	214.1
[M-H]-	452.18742	212.8
[M+NH4]+	471.22852	212.5
[M+K]+	492.15786	209.2
[M+H-H2O]+	436.19196	194.8
[M+HCOO]-	498.19290	215.0
[M+CH3COO]-	512.20855	212.5
[M+Na-2H]-	474.16937	198.4
[M]+	453.19415	208.4
[M]-	453.19525	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.20198

203.8

[M+Na]+

476.18392

214.1

[M-H]-

452.18742

212.8

[M+NH4]+

471.22852

212.5

[M+K]+

492.15786

209.2

[M+H-H2O]+

436.19196

194.8

[M+HCOO]-

498.19290

215.0

[M+CH3COO]-

512.20855

212.5

[M+Na-2H]-

474.16937

198.4

[M]+

453.19415

208.4

[M]-

453.19525

208.4

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

Temuterkib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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