PubChemLite - (1m)-6-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl][1,1'-biphenyl]-3,3',4,4'-tetrol (C22H23N3O8S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1S(=O)(=O)C2=CC=CC(=C2)N)S(=O)(=O)C3=CC(=C(C=C3C4=CC(=C(C=C4)O)O)O)O

InChI

InChI=1S/C22H23N3O8S2/c23-15-2-1-3-16(11-15)34(30,31)24-6-8-25(9-7-24)35(32,33)22-13-21(29)20(28)12-17(22)14-4-5-18(26)19(27)10-14/h1-5,10-13,26-29H,6-9,23H2

InChIKey

RKRYYZNPSXXWRX-UHFFFAOYSA-N

Compound name

4-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]sulfonyl-5-(3,4-dihydroxyphenyl)benzene-1,2-diol

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]+	522.09993	213.9
[M+Na]+	544.08187	218.1
[M-H]-	520.08537	217.2
[M+NH4]+	539.12647	213.4
[M+K]+	560.05581	211.3
[M+H-H2O]+	504.08991	205.1
[M+HCOO]-	566.09085	214.6
[M+CH3COO]-	580.10650	234.0
[M+Na-2H]-	542.06732	216.1
[M]+	521.09210	211.7
[M]-	521.09320	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.09993

213.9

[M+Na]+

544.08187

218.1

[M-H]-

520.08537

217.2

[M+NH4]+

539.12647

213.4

[M+K]+

560.05581

211.3

[M+H-H2O]+

504.08991

205.1

[M+HCOO]-

566.09085

214.6

[M+CH3COO]-

580.10650

234.0

[M+Na-2H]-

542.06732

216.1

[M]+

521.09210

211.7

[M]-

521.09320

211.7

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

(1m)-6-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl][1,1'-biphenyl]-3,3',4,4'-tetrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe