PubChemLite - (z)-6-(5-((2-((furan-2-ylmethyl)amino)-4-oxo-4h-pyrido[1,2-a]pyrimidin-3-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)hexanoic acid (C23H22N4O5S2)

Structural Information

Molecular Formula

SMILES

C1=CC2=NC(=C(C(=O)N2C=C1)/C=C\3/C(=O)N(C(=S)S3)CCCCCC(=O)O)NCC4=CC=CO4

InChI

InChI=1S/C23H22N4O5S2/c28-19(29)9-2-1-4-11-27-22(31)17(34-23(27)33)13-16-20(24-14-15-7-6-12-32-15)25-18-8-3-5-10-26(18)21(16)30/h3,5-8,10,12-13,24H,1-2,4,9,11,14H2,(H,28,29)/b17-13-

InChIKey

VXLQFCCUWRYGDS-LGMDPLHJSA-N

Compound name

6-[(5Z)-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

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]+	499.11043	216.1
[M+Na]+	521.09237	226.3
[M+NH4]+	516.13697	219.7
[M+K]+	537.06631	220.5
[M-H]-	497.09587	219.3
[M+Na-2H]-	519.07782	218.3
[M]+	498.10260	219.0
[M]-	498.10370	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.11043

216.1

[M+Na]+

521.09237

226.3

[M+NH4]+

516.13697

219.7

[M+K]+

537.06631

220.5

[M-H]-

497.09587

219.3

[M+Na-2H]-

519.07782

218.3

[M]+

498.10260

219.0

[M]-

498.10370

219.0

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

(z)-6-(5-((2-((furan-2-ylmethyl)amino)-4-oxo-4h-pyrido[1,2-a]pyrimidin-3-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)hexanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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