PubChemLite - 477330-72-6 (C27H25N3O5S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC5=C(C=C4)OCCO5)SC6=C3CCCC6

InChI

InChI=1S/C27H25N3O5S2/c1-33-18-9-7-17(8-10-18)30-26(32)24-19-4-2-3-5-22(19)37-25(24)29-27(30)36-15-23(31)28-16-6-11-20-21(14-16)35-13-12-34-20/h6-11,14H,2-5,12-13,15H2,1H3,(H,28,31)

InChIKey

JDMKFAOQONOKFP-UHFFFAOYSA-N

Compound name

N-(2,3-dihydro-1,4-benzodioxin-6-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]+	536.13082	216.6
[M+Na]+	558.11276	224.0
[M-H]-	534.11626	226.2
[M+NH4]+	553.15736	221.7
[M+K]+	574.08670	220.2
[M+H-H2O]+	518.12080	208.4
[M+HCOO]-	580.12174	221.5
[M+CH3COO]-	594.13739	223.4
[M+Na-2H]-	556.09821	219.0
[M]+	535.12299	222.6
[M]-	535.12409	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.13082

216.6

[M+Na]+

558.11276

224.0

[M-H]-

534.11626

226.2

[M+NH4]+

553.15736

221.7

[M+K]+

574.08670

220.2

[M+H-H2O]+

518.12080

208.4

[M+HCOO]-

580.12174

221.5

[M+CH3COO]-

594.13739

223.4

[M+Na-2H]-

556.09821

219.0

[M]+

535.12299

222.6

[M]-

535.12409

222.6

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

477330-72-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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