PubChemLite - 155857-35-5 (C23H23NO6S)

Structural Information

Molecular Formula

SMILES

CC1CCC2C3=C1/C(=C\N/C=C(\C3=CO2)/OC)/C4=C5C(=C(C=C4)OC)C(=O)CS5(=O)=O

InChI

InChI=1S/C23H23NO6S/c1-12-4-6-18-21-15(10-30-18)19(29-3)9-24-8-14(20(12)21)13-5-7-17(28-2)22-16(25)11-31(26,27)23(13)22/h5,7-10,12,18,24H,4,6,11H2,1-3H3/b14-8-,19-9+

InChIKey

DOHJBOFUALVCRW-UOJMFYRESA-N

Compound name

4-methoxy-7-[(9E,12E)-13-methoxy-7-methyl-3-oxa-11-azatricyclo[6.5.1.04,14]tetradeca-1,8(14),9,12-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]+	442.13188	204.6
[M+Na]+	464.11382	210.5
[M-H]-	440.11732	208.0
[M+NH4]+	459.15842	211.4
[M+K]+	480.08776	209.2
[M+H-H2O]+	424.12186	200.5
[M+HCOO]-	486.12280	208.3
[M+CH3COO]-	500.13845	206.8
[M+Na-2H]-	462.09927	199.3
[M]+	441.12405	207.4
[M]-	441.12515	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.13188

204.6

[M+Na]+

464.11382

210.5

[M-H]-

440.11732

208.0

[M+NH4]+

459.15842

211.4

[M+K]+

480.08776

209.2

[M+H-H2O]+

424.12186

200.5

[M+HCOO]-

486.12280

208.3

[M+CH3COO]-

500.13845

206.8

[M+Na-2H]-

462.09927

199.3

[M]+

441.12405

207.4

[M]-

441.12515

207.4

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

155857-35-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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