Einecs 288-545-2 (C30H29N3O8S)

Structural Information

Molecular Formula

SMILES

CCC(=O)OCCS(=O)(=O)C1=CC(=C(C=C1)OC)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC=CC=C4OC)O

InChI

InChI=1S/C30H29N3O8S/c1-4-27(34)41-15-16-42(37,38)20-13-14-26(40-3)24(18-20)32-33-28-21-10-6-5-9-19(21)17-22(29(28)35)30(36)31-23-11-7-8-12-25(23)39-2/h5-14,17-18,35H,4,15-16H2,1-3H3,(H,31,36)

InChIKey

UKPVMFRQHJLLPY-UHFFFAOYSA-N

Compound name

2-[3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylethyl propanoate

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]+	592.174816	238.6
[M+Na]+	614.156758	241.7
[M-H]-	590.160264	249.2
[M+NH4]+	609.201363	241.4
[M+K]+	630.130698	239.8
[M+H-H2O]+	574.164800	226.3
[M+HCOO]-	636.165741	255.8
[M+CH3COO]-	650.181391	265.5
[M+Na-2H]-	612.142206	241.6
[M]+	591.16699142	248.5
[M]-	591.16808858	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.174816

238.6

[M+Na]+

614.156758

241.7

[M-H]-

590.160264

249.2

[M+NH4]+

609.201363

241.4

[M+K]+

630.130698

239.8

[M+H-H2O]+

574.164800

226.3

[M+HCOO]-

636.165741

255.8

[M+CH3COO]-

650.181391

265.5

[M+Na-2H]-

612.142206

241.6

[M]+

591.16699142

248.5

[M]-

591.16808858

248.5

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

Einecs 288-545-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe