PubChemLite - N-[6-[4-(2-naphthylamino)butanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide (C27H28N4O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)NC(=O)CCCNC4=CC5=CC=CC=C5C=C4

InChI

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

InChIKey

KXPSTMUFRAJBHA-UHFFFAOYSA-N

Compound name

N-[6-[4-(naphthalen-2-ylamino)butanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide

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.

N-[6-[4-(2-naphthylamino)butanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe