PubChemLite - Chembl401271 (C26H28N4O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NC1=NC2=C(S1)C=C(C=C2)C(=O)NCCNCC3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C26H28N4O3S/c1-26(2,3)33-25(32)30-24-29-21-11-10-20(15-22(21)34-24)23(31)28-13-12-27-16-17-8-9-18-6-4-5-7-19(18)14-17/h4-11,14-15,27H,12-13,16H2,1-3H3,(H,28,31)(H,29,30,32)

InChIKey

QLOJZEYLYJIJQM-UHFFFAOYSA-N

Compound name

tert-butyl N-[6-[2-(naphthalen-2-ylmethylamino)ethylcarbamoyl]-1,3-benzothiazol-2-yl]carbamate

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]+	477.19548	213.4
[M+Na]+	499.17742	218.2
[M-H]-	475.18092	220.1
[M+NH4]+	494.22202	223.1
[M+K]+	515.15136	212.8
[M+H-H2O]+	459.18546	204.5
[M+HCOO]-	521.18640	229.4
[M+CH3COO]-	535.20205	241.5
[M+Na-2H]-	497.16287	217.7
[M]+	476.18765	219.2
[M]-	476.18875	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.19548

213.4

[M+Na]+

499.17742

218.2

[M-H]-

475.18092

220.1

[M+NH4]+

494.22202

223.1

[M+K]+

515.15136

212.8

[M+H-H2O]+

459.18546

204.5

[M+HCOO]-

521.18640

229.4

[M+CH3COO]-

535.20205

241.5

[M+Na-2H]-

497.16287

217.7

[M]+

476.18765

219.2

[M]-

476.18875

219.2

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

Chembl401271

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe