PubChemLite - Vat red 15 (C26H12N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C3N2C(=O)C4=CC=C5C6=C(C=CC3=C46)C7=NC8=CC=CC=C8N7C5=O

InChI

InChI=1S/C26H12N4O2/c31-25-15-11-12-16-22-14(24-28-18-6-2-4-8-20(18)30(24)26(16)32)10-9-13(21(15)22)23-27-17-5-1-3-7-19(17)29(23)25/h1-12H

InChIKey

YMEPVPIIHONYLV-UHFFFAOYSA-N

Compound name

3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione

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]+	413.10332	200.3
[M+Na]+	435.08526	223.2
[M+NH4]+	430.12986	210.6
[M+K]+	451.05920	214.7
[M-H]-	411.08876	205.4
[M+Na-2H]-	433.07071	205.6
[M]+	412.09549	205.8
[M]-	412.09659	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.10332

200.3

[M+Na]+

435.08526

223.2

[M+NH4]+

430.12986

210.6

[M+K]+

451.05920

214.7

[M-H]-

411.08876

205.4

[M+Na-2H]-

433.07071

205.6

[M]+

412.09549

205.8

[M]-

412.09659

205.8

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

Vat red 15

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe