PubChemLite - 1262-25-5 (C30H30N4O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H30N4O4S/c1-19-5-15-27(21(3)17-19)33-29(35)31-23-7-11-25(12-8-23)39(37,38)26-13-9-24(10-14-26)32-30(36)34-28-16-6-20(2)18-22(28)4/h5-18H,1-4H3,(H2,31,33,35)(H2,32,34,36)

InChIKey

YMGRAXWYCNRIRU-UHFFFAOYSA-N

Compound name

1-(2,4-dimethylphenyl)-3-[4-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]sulfonylphenyl]urea

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]+	543.20608	231.5
[M+Na]+	565.18802	235.1
[M-H]-	541.19152	243.5
[M+NH4]+	560.23262	235.0
[M+K]+	581.16196	229.3
[M+H-H2O]+	525.19606	219.6
[M+HCOO]-	587.19700	249.1
[M+CH3COO]-	601.21265	258.2
[M+Na-2H]-	563.17347	232.4
[M]+	542.19825	233.1
[M]-	542.19935	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.20608

231.5

[M+Na]+

565.18802

235.1

[M-H]-

541.19152

243.5

[M+NH4]+

560.23262

235.0

[M+K]+

581.16196

229.3

[M+H-H2O]+

525.19606

219.6

[M+HCOO]-

587.19700

249.1

[M+CH3COO]-

601.21265

258.2

[M+Na-2H]-

563.17347

232.4

[M]+

542.19825

233.1

[M]-

542.19935

233.1

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

1262-25-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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