PubChemLite - 618077-92-2 (C26H23N3O5S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C/3\C4=CC=CC=C4N(C3=O)CC=C)/SC2=N1)C5=CC=CS5)C(=O)OCCOC

InChI

InChI=1S/C26H23N3O5S2/c1-4-11-28-17-9-6-5-8-16(17)20(23(28)30)22-24(31)29-21(18-10-7-14-35-18)19(15(2)27-26(29)36-22)25(32)34-13-12-33-3/h4-10,14,21H,1,11-13H2,2-3H3/b22-20-

InChIKey

ZJFPNZXFMOKQIO-XDOYNYLZSA-N

Compound name

2-methoxyethyl (2Z)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-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]+	522.11518	226.9
[M+Na]+	544.09712	239.3
[M-H]-	520.10062	237.3
[M+NH4]+	539.14172	238.3
[M+K]+	560.07106	232.8
[M+H-H2O]+	504.10516	222.3
[M+HCOO]-	566.10610	237.9
[M+CH3COO]-	580.12175	236.0
[M+Na-2H]-	542.08257	219.6
[M]+	521.10735	239.3
[M]-	521.10845	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.11518

226.9

[M+Na]+

544.09712

239.3

[M-H]-

520.10062

237.3

[M+NH4]+

539.14172

238.3

[M+K]+

560.07106

232.8

[M+H-H2O]+

504.10516

222.3

[M+HCOO]-

566.10610

237.9

[M+CH3COO]-

580.12175

236.0

[M+Na-2H]-

542.08257

219.6

[M]+

521.10735

239.3

[M]-

521.10845

239.3

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

618077-92-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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