PubChemLite - 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]+	453.12023	192.8
[M+Na]+	475.10217	201.7
[M-H]-	451.10567	187.3
[M+NH4]+	470.14677	196.1
[M+K]+	491.07611	189.5
[M+H-H2O]+	435.11021	189.1
[M+HCOO]-	497.11115	189.1
[M+CH3COO]-	511.12680	196.6
[M+Na-2H]-	473.08762	197.3
[M]+	452.11240	184.3
[M]-	452.11350	184.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.12023

192.8

[M+Na]+

475.10217

201.7

[M-H]-

451.10567

187.3

[M+NH4]+

470.14677

196.1

[M+K]+

491.07611

189.5

[M+H-H2O]+

435.11021

189.1

[M+HCOO]-

497.11115

189.1

[M+CH3COO]-

511.12680

196.6

[M+Na-2H]-

473.08762

197.3

[M]+

452.11240

184.3

[M]-

452.11350

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