PubChemLite - Chembl252144 (C27H28N4O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C(=O)NC2=NC3=C(S2)C=C(C=C3)NC(=O)CNCC4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C27H28N4O2S/c32-25(17-28-16-18-10-11-19-6-4-5-9-21(19)14-18)29-22-12-13-23-24(15-22)34-27(30-23)31-26(33)20-7-2-1-3-8-20/h4-6,9-15,20,28H,1-3,7-8,16-17H2,(H,29,32)(H,30,31,33)

InChIKey

HNPHQKOMBVRBKS-UHFFFAOYSA-N

Compound name

N-[6-[[2-(naphthalen-2-ylmethylamino)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

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	204.7
[M+Na]+	495.18252	207.4
[M-H]-	471.18602	213.1
[M+NH4]+	490.22712	213.7
[M+K]+	511.15646	200.6
[M+H-H2O]+	455.19056	194.9
[M+HCOO]-	517.19150	219.0
[M+CH3COO]-	531.20715	211.4
[M+Na-2H]-	493.16797	207.2
[M]+	472.19275	203.6
[M]-	472.19385	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.20058

204.7

[M+Na]+

495.18252

207.4

[M-H]-

471.18602

213.1

[M+NH4]+

490.22712

213.7

[M+K]+

511.15646

200.6

[M+H-H2O]+

455.19056

194.9

[M+HCOO]-

517.19150

219.0

[M+CH3COO]-

531.20715

211.4

[M+Na-2H]-

493.16797

207.2

[M]+

472.19275

203.6

[M]-

472.19385

203.6

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

Chembl252144

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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