PubChemLite - (1,2)benzisothiazolo(2,3,4-lma)benzo(h)quinoxalino(2,3-c)carbazole-11,16-dione 9,9-dioxide (C26H11N3O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)N4C5=C3C6=NC7=CC=CC=C7N=C6C8=C5C(=CC=C8)S4(=O)=O

InChI

InChI=1S/C26H11N3O4S/c30-25-12-6-1-2-7-13(12)26(31)24-20(25)19-22-21(27-15-9-3-4-10-16(15)28-22)14-8-5-11-17-18(14)23(19)29(24)34(17,32)33/h1-11H

InChIKey

VAVINMPVFFDRLD-UHFFFAOYSA-N

Compound name

30,30-dioxo-30lambda6-thia-1,14,21-triazaoctacyclo[25.2.1.02,11.04,9.012,29.013,22.015,20.023,28]triaconta-2(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tridecaene-3,10-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]+	462.05431	202.5
[M+Na]+	484.03625	217.9
[M-H]-	460.03975	209.5
[M+NH4]+	479.08085	219.7
[M+K]+	500.01019	210.2
[M+H-H2O]+	444.04429	192.5
[M+HCOO]-	506.04523	212.5
[M+CH3COO]-	520.06088	212.5
[M+Na-2H]-	482.02170	208.7
[M]+	461.04648	214.4
[M]-	461.04758	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.05431

202.5

[M+Na]+

484.03625

217.9

[M-H]-

460.03975

209.5

[M+NH4]+

479.08085

219.7

[M+K]+

500.01019

210.2

[M+H-H2O]+

444.04429

192.5

[M+HCOO]-

506.04523

212.5

[M+CH3COO]-

520.06088

212.5

[M+Na-2H]-

482.02170

208.7

[M]+

461.04648

214.4

[M]-

461.04758

214.4

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

(1,2)benzisothiazolo(2,3,4-lma)benzo(h)quinoxalino(2,3-c)carbazole-11,16-dione 9,9-dioxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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