PubChemLite - 617696-94-3 (C29H26N2O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H26N2O6S2/c1-17-24(28(33)37-16-18-9-6-5-7-10-18)25(22-11-8-12-38-22)31-27(32)23(39-29(31)30-17)15-19-13-20(34-2)26(36-4)21(14-19)35-3/h5-15,25H,16H2,1-4H3/b23-15+

InChIKey

HKFIXHJTGRBMQC-HZHRSRAPSA-N

Compound name

benzyl (2E)-7-methyl-3-oxo-5-thiophen-2-yl-2-[(3,4,5-trimethoxyphenyl)methylidene]-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]+	563.13048	235.6
[M+Na]+	585.11242	246.5
[M-H]-	561.11592	248.7
[M+NH4]+	580.15702	243.2
[M+K]+	601.08636	240.4
[M+H-H2O]+	545.12046	227.8
[M+HCOO]-	607.12140	248.4
[M+CH3COO]-	621.13705	244.2
[M+Na-2H]-	583.09787	230.4
[M]+	562.12265	249.3
[M]-	562.12375	249.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.13048

235.6

[M+Na]+

585.11242

246.5

[M-H]-

561.11592

248.7

[M+NH4]+

580.15702

243.2

[M+K]+

601.08636

240.4

[M+H-H2O]+

545.12046

227.8

[M+HCOO]-

607.12140

248.4

[M+CH3COO]-

621.13705

244.2

[M+Na-2H]-

583.09787

230.4

[M]+

562.12265

249.3

[M]-

562.12375

249.3

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

617696-94-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe