PubChemLite - 83399-87-5 (C31H21Cl2N5O9S2)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)O)C(=O)C5=CC6=C(C=C5)N=C(C(=N6)Cl)Cl

InChI

InChI=1S/C31H21Cl2N5O9S2/c1-38(31(41)15-7-9-18-20(11-15)37-30(33)29(32)36-18)13-14-6-8-19(22(10-14)48(42,43)44)35-21-12-23(49(45,46)47)26(34)25-24(21)27(39)16-4-2-3-5-17(16)28(25)40/h2-12,35H,13,34H2,1H3,(H,42,43,44)(H,45,46,47)

InChIKey

YPBDKGIVYLBOGX-UHFFFAOYSA-N

Compound name

1-amino-4-[4-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

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]+	742.02303	246.3
[M+Na]+	764.00497	251.4
[M-H]-	740.00847	252.7
[M+NH4]+	759.04957	243.2
[M+K]+	779.97891	249.6
[M+H-H2O]+	724.01301	239.4
[M+HCOO]-	786.01395	240.7
[M+CH3COO]-	800.02960	284.4
[M+Na-2H]-	761.99042	243.1
[M]+	741.01520	258.0
[M]-	741.01630	258.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

742.02303

246.3

[M+Na]+

764.00497

251.4

[M-H]-

740.00847

252.7

[M+NH4]+

759.04957

243.2

[M+K]+

779.97891

249.6

[M+H-H2O]+

724.01301

239.4

[M+HCOO]-

786.01395

240.7

[M+CH3COO]-

800.02960

284.4

[M+Na-2H]-

761.99042

243.1

[M]+

741.01520

258.0

[M]-

741.01630

258.0

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

83399-87-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe