PubChemLite - Einecs 276-315-4 (C33H27N3O8S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C(=O)OC)N=NC3=C(C(=CC4=CC=CC=C43)C(=O)NC5=CC=CC=C5OC)O

InChI

InChI=1S/C33H27N3O8S/c1-20-12-17-24(45(40,41)44-23-15-13-21(14-16-23)33(39)43-3)19-28(20)35-36-30-25-9-5-4-8-22(25)18-26(31(30)37)32(38)34-27-10-6-7-11-29(27)42-2/h4-19,37H,1-3H3,(H,34,38)

InChIKey

JZUDMLNXWNHULI-UHFFFAOYSA-N

Compound name

methyl 4-[3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonyloxybenzoate

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]+	626.15918	246.7
[M+Na]+	648.14112	250.1
[M-H]-	624.14462	260.3
[M+NH4]+	643.18572	247.5
[M+K]+	664.11506	248.3
[M+H-H2O]+	608.14916	233.1
[M+HCOO]-	670.15010	263.6
[M+CH3COO]-	684.16575	271.5
[M+Na-2H]-	646.12657	250.2
[M]+	625.15135	254.9
[M]-	625.15245	254.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.15918

246.7

[M+Na]+

648.14112

250.1

[M-H]-

624.14462

260.3

[M+NH4]+

643.18572

247.5

[M+K]+

664.11506

248.3

[M+H-H2O]+

608.14916

233.1

[M+HCOO]-

670.15010

263.6

[M+CH3COO]-

684.16575

271.5

[M+Na-2H]-

646.12657

250.2

[M]+

625.15135

254.9

[M]-

625.15245

254.9

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

Einecs 276-315-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe