PubChemLite - Jsh-009 (C25H35ClN6O2S)

Structural Information

Molecular Formula

SMILES

C[C@H](COC)NC1CCC(CC1)NC2=NC=C(C(=C2)C3=CSC(=N3)NCC4(CCOCC4)C#N)Cl

InChI

InChI=1S/C25H35ClN6O2S/c1-17(13-33-2)30-18-3-5-19(6-4-18)31-23-11-20(21(26)12-28-23)22-14-35-24(32-22)29-16-25(15-27)7-9-34-10-8-25/h11-12,14,17-19,30H,3-10,13,16H2,1-2H3,(H,28,31)(H,29,32)/t17-,18?,19?/m1/s1

InChIKey

PGVNLOUNSPQGJP-LMDPOFIKSA-N

Compound name

4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]pyridin-4-yl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile

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]+	519.23038	218.9
[M+Na]+	541.21232	223.2
[M-H]-	517.21582	224.8
[M+NH4]+	536.25692	223.6
[M+K]+	557.18626	215.6
[M+H-H2O]+	501.22036	202.4
[M+HCOO]-	563.22130	221.7
[M+CH3COO]-	577.23695	222.4
[M+Na-2H]-	539.19777	216.1
[M]+	518.22255	212.3
[M]-	518.22365	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.23038

218.9

[M+Na]+

541.21232

223.2

[M-H]-

517.21582

224.8

[M+NH4]+

536.25692

223.6

[M+K]+

557.18626

215.6

[M+H-H2O]+

501.22036

202.4

[M+HCOO]-

563.22130

221.7

[M+CH3COO]-

577.23695

222.4

[M+Na-2H]-

539.19777

216.1

[M]+

518.22255

212.3

[M]-

518.22365

212.3

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

Jsh-009

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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