PubChemLite - 618072-20-1 (C29H26N2O5S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C/C3=CC=C(C=C3)OCC4=CC=CC=C4)/SC2=N1)C5=CC=CS5)C(=O)OCCOC

InChI

InChI=1S/C29H26N2O5S2/c1-19-25(28(33)35-15-14-34-2)26(23-9-6-16-37-23)31-27(32)24(38-29(31)30-19)17-20-10-12-22(13-11-20)36-18-21-7-4-3-5-8-21/h3-13,16-17,26H,14-15,18H2,1-2H3/b24-17-

InChIKey

HTBMDLZWIQCVSQ-ULJHMMPZSA-N

Compound name

2-methoxyethyl (2Z)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-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]+	547.13558	232.3
[M+Na]+	569.11752	242.5
[M-H]-	545.12102	244.8
[M+NH4]+	564.16212	240.3
[M+K]+	585.09146	235.4
[M+H-H2O]+	529.12556	224.2
[M+HCOO]-	591.12650	245.2
[M+CH3COO]-	605.14215	240.7
[M+Na-2H]-	567.10297	227.8
[M]+	546.12775	243.9
[M]-	546.12885	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.13558

232.3

[M+Na]+

569.11752

242.5

[M-H]-

545.12102

244.8

[M+NH4]+

564.16212

240.3

[M+K]+

585.09146

235.4

[M+H-H2O]+

529.12556

224.2

[M+HCOO]-

591.12650

245.2

[M+CH3COO]-

605.14215

240.7

[M+Na-2H]-

567.10297

227.8

[M]+

546.12775

243.9

[M]-

546.12885

243.9

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

618072-20-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe