PubChemLite - 103255-73-8 (C26H25ClN4O2S2)

Structural Information

Molecular Formula

SMILES

C1CSC2(CCN(CC2)C(=O)CC3C4=CC=CC=C4C(=O)N3C5=NC6=C(C=C5)C=CC(=N6)Cl)SC1

InChI

InChI=1S/C26H25ClN4O2S2/c27-21-8-6-17-7-9-22(29-24(17)28-21)31-20(18-4-1-2-5-19(18)25(31)33)16-23(32)30-12-10-26(11-13-30)34-14-3-15-35-26/h1-2,4-9,20H,3,10-16H2

InChIKey

ADBNLOQTAOVKGG-UHFFFAOYSA-N

Compound name

2-(7-chloro-1,8-naphthyridin-2-yl)-3-[2-(1,5-dithia-9-azaspiro[5.5]undecan-9-yl)-2-oxoethyl]-3H-isoindol-1-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]+	525.11798	215.2
[M+Na]+	547.09992	222.1
[M-H]-	523.10342	221.0
[M+NH4]+	542.14452	222.8
[M+K]+	563.07386	214.0
[M+H-H2O]+	507.10796	205.4
[M+HCOO]-	569.10890	209.7
[M+CH3COO]-	583.12455	220.1
[M+Na-2H]-	545.08537	213.0
[M]+	524.11015	213.9
[M]-	524.11125	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.11798

215.2

[M+Na]+

547.09992

222.1

[M-H]-

523.10342

221.0

[M+NH4]+

542.14452

222.8

[M+K]+

563.07386

214.0

[M+H-H2O]+

507.10796

205.4

[M+HCOO]-

569.10890

209.7

[M+CH3COO]-

583.12455

220.1

[M+Na-2H]-

545.08537

213.0

[M]+

524.11015

213.9

[M]-

524.11125

213.9

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

103255-73-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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