Nitrate ionophore v (C26H20N4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=CC=CC=C3NC(=S)NC4=CC=CC=C4C5=CC=CC=C5NC(=S)N2

InChI

InChI=1S/C26H20N4S2/c31-25-27-21-13-5-1-9-17(21)18-10-2-6-14-22(18)28-26(32)30-24-16-8-4-12-20(24)19-11-3-7-15-23(19)29-25/h1-16H,(H2,27,29,31)(H2,28,30,32)

InChIKey

GVMHPPQEENVYSW-UHFFFAOYSA-N

Compound name

8,10,23,25-tetrazapentacyclo[24.4.0.02,7.011,16.017,22]triaconta-1(30),2,4,6,11,13,15,17,19,21,26,28-dodecaene-9,24-dithione

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]+	453.120226	192.8
[M+Na]+	475.102168	201.7
[M-H]-	451.105674	187.3
[M+NH4]+	470.146773	196.1
[M+K]+	491.076108	189.5
[M+H-H2O]+	435.110210	189.1
[M+HCOO]-	497.111151	189.1
[M+CH3COO]-	511.126801	196.6
[M+Na-2H]-	473.087616	197.3
[M]+	452.11240142	184.3
[M]-	452.11349858	184.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.120226

192.8

[M+Na]+

475.102168

201.7

[M-H]-

451.105674

187.3

[M+NH4]+

470.146773

196.1

[M+K]+

491.076108

189.5

[M+H-H2O]+

435.110210

189.1

[M+HCOO]-

497.111151

189.1

[M+CH3COO]-

511.126801

196.6

[M+Na-2H]-

473.087616

197.3

[M]+

452.11240142

184.3

[M]-

452.11349858

184.3

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

Nitrate ionophore v

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe