PubChemLite - Uk-362,091 (C29H32N4O2S)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)CC3CCC[C@H](C3)NCC4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C29H32N4O2S/c1-33(2)28(35)23-12-13-25-26(17-23)36-29(31-25)32-27(34)16-19-6-5-9-24(15-19)30-18-20-10-11-21-7-3-4-8-22(21)14-20/h3-4,7-8,10-14,17,19,24,30H,5-6,9,15-16,18H2,1-2H3,(H,31,32,34)/t19?,24-/m1/s1

InChIKey

IQFVFGDPTVTVPI-JKSFWZLDSA-N

Compound name

N,N-dimethyl-2-[[2-[(3R)-3-(naphthalen-2-ylmethylamino)cyclohexyl]acetyl]amino]-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]+	501.23188	216.9
[M+Na]+	523.21382	219.3
[M-H]-	499.21732	226.6
[M+NH4]+	518.25842	225.5
[M+K]+	539.18776	213.7
[M+H-H2O]+	483.22186	206.6
[M+HCOO]-	545.22280	230.6
[M+CH3COO]-	559.23845	223.2
[M+Na-2H]-	521.19927	216.8
[M]+	500.22405	217.9
[M]-	500.22515	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.23188

216.9

[M+Na]+

523.21382

219.3

[M-H]-

499.21732

226.6

[M+NH4]+

518.25842

225.5

[M+K]+

539.18776

213.7

[M+H-H2O]+

483.22186

206.6

[M+HCOO]-

545.22280

230.6

[M+CH3COO]-

559.23845

223.2

[M+Na-2H]-

521.19927

216.8

[M]+

500.22405

217.9

[M]-

500.22515

217.9

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

Uk-362,091

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe