PubChemLite - Nsc671175 (C26H28N2O8S)

Structural Information

Molecular Formula

SMILES

CC1C(C2=CC3=C(C=C2OC1NNS(=O)(=O)C4=CC=C(C=C4)C)OCO3)C5=CC(=C(C(=C5)OC)O)OC

InChI

InChI=1S/C26H28N2O8S/c1-14-5-7-17(8-6-14)37(30,31)28-27-26-15(2)24(16-9-22(32-3)25(29)23(10-16)33-4)18-11-20-21(35-13-34-20)12-19(18)36-26/h5-12,15,24,26-29H,13H2,1-4H3

InChIKey

JFEUSPHZFSYOGP-UHFFFAOYSA-N

Compound name

N'-[8-(4-hydroxy-3,5-dimethoxyphenyl)-7-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]-4-methylbenzenesulfonohydrazide

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]+	529.16388	222.8
[M+Na]+	551.14582	229.0
[M-H]-	527.14932	235.0
[M+NH4]+	546.19042	227.4
[M+K]+	567.11976	229.5
[M+H-H2O]+	511.15386	215.1
[M+HCOO]-	573.15480	233.3
[M+CH3COO]-	587.17045	250.3
[M+Na-2H]-	549.13127	226.1
[M]+	528.15605	231.2
[M]-	528.15715	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.16388

222.8

[M+Na]+

551.14582

229.0

[M-H]-

527.14932

235.0

[M+NH4]+

546.19042

227.4

[M+K]+

567.11976

229.5

[M+H-H2O]+

511.15386

215.1

[M+HCOO]-

573.15480

233.3

[M+CH3COO]-

587.17045

250.3

[M+Na-2H]-

549.13127

226.1

[M]+

528.15605

231.2

[M]-

528.15715

231.2

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

Nsc671175

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe