PubChemLite - 5-(p-tolylcarbamoylamino)-2-[4-(p-tolylcarbamoylamino)-2-sulfo-phenyl]benzenesulfonic acid (C28H26N4O8S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2)C3=C(C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C28H26N4O8S2/c1-17-3-7-19(8-4-17)29-27(33)31-21-11-13-23(25(15-21)41(35,36)37)24-14-12-22(16-26(24)42(38,39)40)32-28(34)30-20-9-5-18(2)6-10-20/h3-16H,1-2H3,(H2,29,31,33)(H2,30,32,34)(H,35,36,37)(H,38,39,40)

InChIKey

MWLHELSXXMYURF-UHFFFAOYSA-N

Compound name

5-[(4-methylphenyl)carbamoylamino]-2-[4-[(4-methylphenyl)carbamoylamino]-2-sulfophenyl]benzenesulfonic 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]+	611.12648	234.9
[M+Na]+	633.10842	236.2
[M-H]-	609.11192	242.8
[M+NH4]+	628.15302	233.5
[M+K]+	649.08236	231.2
[M+H-H2O]+	593.11646	224.0
[M+HCOO]-	655.11740	244.2
[M+CH3COO]-	669.13305	260.9
[M+Na-2H]-	631.09387	240.7
[M]+	610.11865	236.2
[M]-	610.11975	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.12648

234.9

[M+Na]+

633.10842

236.2

[M-H]-

609.11192

242.8

[M+NH4]+

628.15302

233.5

[M+K]+

649.08236

231.2

[M+H-H2O]+

593.11646

224.0

[M+HCOO]-

655.11740

244.2

[M+CH3COO]-

669.13305

260.9

[M+Na-2H]-

631.09387

240.7

[M]+

610.11865

236.2

[M]-

610.11975

236.2

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

5-(p-tolylcarbamoylamino)-2-[4-(p-tolylcarbamoylamino)-2-sulfo-phenyl]benzenesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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