PubChemLite - Trm-115 (C27H36N4O4S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC(=O)CCCNC(=S)NC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C27H36N4O4S/c32-26(9-5-12-29-27(36)30-22-10-11-24-25(18-22)35-20-34-24)28-13-6-16-33-23-8-4-7-21(17-23)19-31-14-2-1-3-15-31/h4,7-8,10-11,17-18H,1-3,5-6,9,12-16,19-20H2,(H,28,32)(H2,29,30,36)

InChIKey

DZSMTMGGLVZZLW-UHFFFAOYSA-N

Compound name

4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide

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]+	513.25298	220.4
[M+Na]+	535.23492	219.1
[M-H]-	511.23842	228.0
[M+NH4]+	530.27952	224.0
[M+K]+	551.20886	216.0
[M+H-H2O]+	495.24296	210.2
[M+HCOO]-	557.24390	231.1
[M+CH3COO]-	571.25955	246.3
[M+Na-2H]-	533.22037	219.7
[M]+	512.24515	220.9
[M]-	512.24625	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.25298

220.4

[M+Na]+

535.23492

219.1

[M-H]-

511.23842

228.0

[M+NH4]+

530.27952

224.0

[M+K]+

551.20886

216.0

[M+H-H2O]+

495.24296

210.2

[M+HCOO]-

557.24390

231.1

[M+CH3COO]-

571.25955

246.3

[M+Na-2H]-

533.22037

219.7

[M]+

512.24515

220.9

[M]-

512.24625

220.9

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

Trm-115

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe