PubChemLite - Salicylate ionophore ii (C33H69N7S3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCNC(=S)NCCN(CCNC(=S)NCCCCCCCC)CCNC(=S)NCCCCCCCC

InChI

InChI=1S/C33H69N7S3/c1-4-7-10-13-16-19-22-34-31(41)37-25-28-40(29-26-38-32(42)35-23-20-17-14-11-8-5-2)30-27-39-33(43)36-24-21-18-15-12-9-6-3/h4-30H2,1-3H3,(H2,34,37,41)(H2,35,38,42)(H2,36,39,43)

InChIKey

BWPLCPVNAXASDG-UHFFFAOYSA-N

Compound name

1-[2-[bis[2-(octylcarbamothioylamino)ethyl]amino]ethyl]-3-octylthiourea

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]+	660.48494	294.1
[M+Na]+	682.46688	303.4
[M-H]-	658.47038	285.8
[M+NH4]+	677.51148	289.0
[M+K]+	698.44082	301.9
[M+H-H2O]+	642.47492	231.2
[M+HCOO]-	704.47586	281.2
[M+CH3COO]-	718.49151	287.8
[M+Na-2H]-	680.45233	276.3
[M]+	659.47711	282.4
[M]-	659.47821	282.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.48494

294.1

[M+Na]+

682.46688

303.4

[M-H]-

658.47038

285.8

[M+NH4]+

677.51148

289.0

[M+K]+

698.44082

301.9

[M+H-H2O]+

642.47492

231.2

[M+HCOO]-

704.47586

281.2

[M+CH3COO]-

718.49151

287.8

[M+Na-2H]-

680.45233

276.3

[M]+

659.47711

282.4

[M]-

659.47821

282.4

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

Salicylate ionophore ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe