PubChemLite - Nsc667901 (C26H28N2O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H28N2O7S/c1-15-8-10-17(11-9-15)36(29,30)28-27-26-16(2)24(18-6-5-7-20(31-3)25(18)32-4)19-12-22-23(34-14-33-22)13-21(19)35-26/h5-13,16,24,26-28H,14H2,1-4H3

InChIKey

NXTHYSFIBXFNOD-UHFFFAOYSA-N

Compound name

N'-[8-(2,3-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]+	513.16902	220.2
[M+Na]+	535.15096	226.6
[M-H]-	511.15446	233.5
[M+NH4]+	530.19556	226.1
[M+K]+	551.12490	226.9
[M+H-H2O]+	495.15900	212.3
[M+HCOO]-	557.15994	232.2
[M+CH3COO]-	571.17559	248.3
[M+Na-2H]-	533.13641	223.8
[M]+	512.16119	228.4
[M]-	512.16229	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.16902

220.2

[M+Na]+

535.15096

226.6

[M-H]-

511.15446

233.5

[M+NH4]+

530.19556

226.1

[M+K]+

551.12490

226.9

[M+H-H2O]+

495.15900

212.3

[M+HCOO]-

557.15994

232.2

[M+CH3COO]-

571.17559

248.3

[M+Na-2H]-

533.13641

223.8

[M]+

512.16119

228.4

[M]-

512.16229

228.4

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

Nsc667901

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe