PubChemLite - Chembl252957 (C27H28N4O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)C(=O)NCCNCC4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C27H28N4O2S/c32-25(29-14-13-28-17-18-9-10-19-5-1-4-8-21(19)15-18)22-11-12-23-24(16-22)34-27(30-23)31-26(33)20-6-2-3-7-20/h1,4-5,8-12,15-16,20,28H,2-3,6-7,13-14,17H2,(H,29,32)(H,30,31,33)

InChIKey

JXMCNJRFCGNBKS-UHFFFAOYSA-N

Compound name

2-(cyclopentanecarbonylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide

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]+	473.20058	207.0
[M+Na]+	495.18252	210.8
[M-H]-	471.18602	216.7
[M+NH4]+	490.22712	218.3
[M+K]+	511.15646	204.4
[M+H-H2O]+	455.19056	198.5
[M+HCOO]-	517.19150	223.8
[M+CH3COO]-	531.20715	214.6
[M+Na-2H]-	493.16797	207.5
[M]+	472.19275	208.6
[M]-	472.19385	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.20058

207.0

[M+Na]+

495.18252

210.8

[M-H]-

471.18602

216.7

[M+NH4]+

490.22712

218.3

[M+K]+

511.15646

204.4

[M+H-H2O]+

455.19056

198.5

[M+HCOO]-

517.19150

223.8

[M+CH3COO]-

531.20715

214.6

[M+Na-2H]-

493.16797

207.5

[M]+

472.19275

208.6

[M]-

472.19385

208.6

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

Chembl252957

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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