PubChemLite - 155857-48-0 (C29H26ClN3O6S)

Structural Information

Molecular Formula

SMILES

CC1CCC2C3=C1C(C=N/C=C(\C3=CO2)/OC)C4=C5C(=C(C=C4)OC)C(=O)/C(=N\NC6=CC(=CC=C6)Cl)/S5(=O)=O

InChI

InChI=1S/C29H26ClN3O6S/c1-15-7-9-22-25-20(14-39-22)23(38-3)13-31-12-19(24(15)25)18-8-10-21(37-2)26-27(34)29(40(35,36)28(18)26)33-32-17-6-4-5-16(30)11-17/h4-6,8,10-15,19,22,32H,7,9H2,1-3H3/b23-13+,31-12?,33-29+

InChIKey

MRFGESNIWTZITQ-OIQQTIPISA-N

Compound name

(2E)-2-[(3-chlorophenyl)hydrazinylidene]-4-methoxy-7-[(12E)-13-methoxy-7-methyl-3-oxa-11-azatricyclo[6.5.1.04,14]tetradeca-1,8(14),10,12-tetraen-9-yl]-1,1-dioxo-1-benzothiophen-3-one

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]+	580.13038	224.7
[M+Na]+	602.11232	230.4
[M-H]-	578.11582	230.3
[M+NH4]+	597.15692	229.5
[M+K]+	618.08626	228.7
[M+H-H2O]+	562.12036	219.5
[M+HCOO]-	624.12130	227.9
[M+CH3COO]-	638.13695	225.9
[M+Na-2H]-	600.09777	218.8
[M]+	579.12255	228.9
[M]-	579.12365	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.13038

224.7

[M+Na]+

602.11232

230.4

[M-H]-

578.11582

230.3

[M+NH4]+

597.15692

229.5

[M+K]+

618.08626

228.7

[M+H-H2O]+

562.12036

219.5

[M+HCOO]-

624.12130

227.9

[M+CH3COO]-

638.13695

225.9

[M+Na-2H]-

600.09777

218.8

[M]+

579.12255

228.9

[M]-

579.12365

228.9

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

155857-48-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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