PubChemLite - 476484-81-8 (C32H27N3O5S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=C(C=C5C6=CC=CC=C6OC5=C4)OC)SC7=C3CCCC7

InChI

InChI=1S/C32H27N3O5S2/c1-38-19-13-11-18(12-14-19)35-31(37)29-21-8-4-6-10-27(21)42-30(29)34-32(35)41-17-28(36)33-23-16-25-22(15-26(23)39-2)20-7-3-5-9-24(20)40-25/h3,5,7,9,11-16H,4,6,8,10,17H2,1-2H3,(H,33,36)

InChIKey

UFYBYFDHBPJNML-UHFFFAOYSA-N

Compound name

N-(2-methoxydibenzofuran-3-yl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

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]+	598.14648	234.6
[M+Na]+	620.12842	244.5
[M-H]-	596.13192	246.3
[M+NH4]+	615.17302	241.7
[M+K]+	636.10236	239.7
[M+H-H2O]+	580.13646	227.8
[M+HCOO]-	642.13740	242.9
[M+CH3COO]-	656.15305	241.9
[M+Na-2H]-	618.11387	235.6
[M]+	597.13865	246.3
[M]-	597.13975	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.14648

234.6

[M+Na]+

620.12842

244.5

[M-H]-

596.13192

246.3

[M+NH4]+

615.17302

241.7

[M+K]+

636.10236

239.7

[M+H-H2O]+

580.13646

227.8

[M+HCOO]-

642.13740

242.9

[M+CH3COO]-

656.15305

241.9

[M+Na-2H]-

618.11387

235.6

[M]+

597.13865

246.3

[M]-

597.13975

246.3

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

476484-81-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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