PubChemLite - Vat blue 6 (C28H12Cl2N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=CC(=C4C(=C3C2=O)NC5=C(C=C6C(=C5N4)C(=O)C7=CC=CC=C7C6=O)Cl)Cl

InChI

InChI=1S/C28H12Cl2N2O4/c29-17-9-15-19(27(35)13-7-3-1-5-11(13)25(15)33)23-21(17)32-24-20-16(10-18(30)22(24)31-23)26(34)12-6-2-4-8-14(12)28(20)36/h1-10,31-32H

InChIKey

UGCDBQWJXSAYIL-UHFFFAOYSA-N

Compound name

15,30-dichloro-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),3,6,8,10,13,15,18,21,23,25,28-dodecaene-5,12,20,27-tetrone

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]+	511.02471	214.4
[M+Na]+	533.00665	231.6
[M-H]-	509.01015	219.6
[M+NH4]+	528.05125	224.2
[M+K]+	548.98059	221.7
[M+H-H2O]+	493.01469	202.5
[M+HCOO]-	555.01563	219.3
[M+CH3COO]-	569.03128	222.9
[M+Na-2H]-	530.99210	222.4
[M]+	510.01688	224.6
[M]-	510.01798	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.02471

214.4

[M+Na]+

533.00665

231.6

[M-H]-

509.01015

219.6

[M+NH4]+

528.05125

224.2

[M+K]+

548.98059

221.7

[M+H-H2O]+

493.01469

202.5

[M+HCOO]-

555.01563

219.3

[M+CH3COO]-

569.03128

222.9

[M+Na-2H]-

530.99210

222.4

[M]+

510.01688

224.6

[M]-

510.01798

224.6

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

Vat blue 6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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