PubChemLite - Jab-3312 (C21H22ClN7S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC12CC3=C([C@H]2N)C=CC=N3)C4=CN=C(C=N4)SC5=C(C(=NC=C5)N)Cl

InChI

InChI=1S/C21H22ClN7S/c22-18-15(3-7-26-20(18)24)30-17-12-27-16(11-28-17)29-8-4-21(5-9-29)10-14-13(19(21)23)2-1-6-25-14/h1-3,6-7,11-12,19H,4-5,8-10,23H2,(H2,24,26)/t19-/m1/s1

InChIKey

GKGIGIUNYOFYHZ-LJQANCHMSA-N

Compound name

(5S)-1'-[5-(2-amino-3-chloropyridin-4-yl)sulfanylpyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine

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]+	440.14186	198.5
[M+Na]+	462.12380	208.0
[M-H]-	438.12730	203.7
[M+NH4]+	457.16840	206.6
[M+K]+	478.09774	198.4
[M+H-H2O]+	422.13184	187.1
[M+HCOO]-	484.13278	203.2
[M+CH3COO]-	498.14843	205.5
[M+Na-2H]-	460.10925	199.4
[M]+	439.13403	196.3
[M]-	439.13513	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.14186

198.5

[M+Na]+

462.12380

208.0

[M-H]-

438.12730

203.7

[M+NH4]+

457.16840

206.6

[M+K]+

478.09774

198.4

[M+H-H2O]+

422.13184

187.1

[M+HCOO]-

484.13278

203.2

[M+CH3COO]-

498.14843

205.5

[M+Na-2H]-

460.10925

199.4

[M]+

439.13403

196.3

[M]-

439.13513

196.3

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

Jab-3312

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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