PubChemLite - 617698-58-5 (C28H24N2O5S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=CC(=C(C=C3)OC)OC)/SC2=N1)C4=CC=CS4)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C28H24N2O5S2/c1-17-24(27(32)35-16-18-8-5-4-6-9-18)25(22-10-7-13-36-22)30-26(31)23(37-28(30)29-17)15-19-11-12-20(33-2)21(14-19)34-3/h4-15,25H,16H2,1-3H3/b23-15+

InChIKey

UGNGCMWMYURFCR-HZHRSRAPSA-N

Compound name

benzyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

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]+	533.11998	228.9
[M+Na]+	555.10192	240.2
[M-H]-	531.10542	241.9
[M+NH4]+	550.14652	237.7
[M+K]+	571.07586	233.3
[M+H-H2O]+	515.10996	221.2
[M+HCOO]-	577.11090	242.0
[M+CH3COO]-	591.12655	237.9
[M+Na-2H]-	553.08737	224.1
[M]+	532.11215	240.6
[M]-	532.11325	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.11998

228.9

[M+Na]+

555.10192

240.2

[M-H]-

531.10542

241.9

[M+NH4]+

550.14652

237.7

[M+K]+

571.07586

233.3

[M+H-H2O]+

515.10996

221.2

[M+HCOO]-

577.11090

242.0

[M+CH3COO]-

591.12655

237.9

[M+Na-2H]-

553.08737

224.1

[M]+

532.11215

240.6

[M]-

532.11325

240.6

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

617698-58-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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