PubChemLite - 41011-48-7 (C27H18N2O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)OS(=O)(=O)C5=CC=CC(=C5)C(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C27H18N2O10S2/c28-24-21(40(34,35)36)13-20(22-23(24)26(31)19-7-2-1-6-18(19)25(22)30)29-15-8-10-16(11-9-15)39-41(37,38)17-5-3-4-14(12-17)27(32)33/h1-13,29H,28H2,(H,32,33)(H,34,35,36)

InChIKey

CIPZLICZDITJNZ-UHFFFAOYSA-N

Compound name

3-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenoxy]sulfonylbenzoic 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]+	595.04758	227.3
[M+Na]+	617.02952	231.4
[M-H]-	593.03302	233.5
[M+NH4]+	612.07412	228.5
[M+K]+	633.00346	228.1
[M+H-H2O]+	577.03756	218.2
[M+HCOO]-	639.03850	232.5
[M+CH3COO]-	653.05415	256.2
[M+Na-2H]-	615.01497	235.6
[M]+	594.03975	232.1
[M]-	594.04085	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.04758

227.3

[M+Na]+

617.02952

231.4

[M-H]-

593.03302

233.5

[M+NH4]+

612.07412

228.5

[M+K]+

633.00346

228.1

[M+H-H2O]+

577.03756

218.2

[M+HCOO]-

639.03850

232.5

[M+CH3COO]-

653.05415

256.2

[M+Na-2H]-

615.01497

235.6

[M]+

594.03975

232.1

[M]-

594.04085

232.1

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

41011-48-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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