PubChemLite - Chembl251943 (C29H30N4O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C(=O)NC2=NC3=C(S2)C=C(C=C3)C(=O)N4CC(C4)NCC5=CC6=CC=CC=C6C=C5

InChI

InChI=1S/C29H30N4O2S/c34-27(21-7-2-1-3-8-21)32-29-31-25-13-12-23(15-26(25)36-29)28(35)33-17-24(18-33)30-16-19-10-11-20-6-4-5-9-22(20)14-19/h4-6,9-15,21,24,30H,1-3,7-8,16-18H2,(H,31,32,34)

InChIKey

FQGYGOVHYFQMBI-UHFFFAOYSA-N

Compound name

N-[6-[3-(naphthalen-2-ylmethylamino)azetidine-1-carbonyl]-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]+	499.21623	211.9
[M+Na]+	521.19817	212.7
[M-H]-	497.20167	220.8
[M+NH4]+	516.24277	212.1
[M+K]+	537.17211	209.6
[M+H-H2O]+	481.20621	194.4
[M+HCOO]-	543.20715	221.1
[M+CH3COO]-	557.22280	216.7
[M+Na-2H]-	519.18362	210.5
[M]+	498.20840	218.0
[M]-	498.20950	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.21623

211.9

[M+Na]+

521.19817

212.7

[M-H]-

497.20167

220.8

[M+NH4]+

516.24277

212.1

[M+K]+

537.17211

209.6

[M+H-H2O]+

481.20621

194.4

[M+HCOO]-

543.20715

221.1

[M+CH3COO]-

557.22280

216.7

[M+Na-2H]-

519.18362

210.5

[M]+

498.20840

218.0

[M]-

498.20950

218.0

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

Chembl251943

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe