PubChemLite - 72828-88-7 (C31H28N2O6S)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=C(C(=C1)C)S(=O)(=O)O)CC)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)OC5=CC=CC=C5

InChI

InChI=1S/C31H28N2O6S/c1-4-18-15-17(3)31(40(36,37)38)20(5-2)28(18)33-23-16-24(39-19-11-7-6-8-12-19)27(32)26-25(23)29(34)21-13-9-10-14-22(21)30(26)35/h6-16,33H,4-5,32H2,1-3H3,(H,36,37,38)

InChIKey

SSWSQZUBCCOWJV-UHFFFAOYSA-N

Compound name

3-[(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)amino]-2,4-diethyl-6-methylbenzenesulfonic 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]+	557.17408	234.4
[M+Na]+	579.15602	241.4
[M-H]-	555.15952	243.6
[M+NH4]+	574.20062	239.4
[M+K]+	595.12996	235.8
[M+H-H2O]+	539.16406	223.4
[M+HCOO]-	601.16500	246.0
[M+CH3COO]-	615.18065	259.1
[M+Na-2H]-	577.14147	235.2
[M]+	556.16625	239.5
[M]-	556.16735	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.17408

234.4

[M+Na]+

579.15602

241.4

[M-H]-

555.15952

243.6

[M+NH4]+

574.20062

239.4

[M+K]+

595.12996

235.8

[M+H-H2O]+

539.16406

223.4

[M+HCOO]-

601.16500

246.0

[M+CH3COO]-

615.18065

259.1

[M+Na-2H]-

577.14147

235.2

[M]+

556.16625

239.5

[M]-

556.16735

239.5

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

72828-88-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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