PubChemLite - 2-[(2-furylmethyl)amino]-3-{(e)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-7-methyl-4h-pyrido[1,2-a]pyrimidin-4-one (C22H22N4O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CN2C(=NC(=C(C2=O)/C=C/3\C(=O)N(C(=S)S3)CCCOC)NCC4=CC=CO4)C=C1

InChI

InChI=1S/C22H22N4O4S2/c1-14-6-7-18-24-19(23-12-15-5-3-10-30-15)16(20(27)26(18)13-14)11-17-21(28)25(22(31)32-17)8-4-9-29-2/h3,5-7,10-11,13,23H,4,8-9,12H2,1-2H3/b17-11+

InChIKey

OIRRHIGCUFNCCD-GZTJUZNOSA-N

Compound name

(5E)-5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

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]+	471.11553	211.0
[M+Na]+	493.09747	222.4
[M-H]-	469.10097	219.8
[M+NH4]+	488.14207	220.1
[M+K]+	509.07141	215.4
[M+H-H2O]+	453.10551	204.3
[M+HCOO]-	515.10645	222.2
[M+CH3COO]-	529.12210	220.2
[M+Na-2H]-	491.08292	206.9
[M]+	470.10770	219.8
[M]-	470.10880	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.11553

211.0

[M+Na]+

493.09747

222.4

[M-H]-

469.10097

219.8

[M+NH4]+

488.14207

220.1

[M+K]+

509.07141

215.4

[M+H-H2O]+

453.10551

204.3

[M+HCOO]-

515.10645

222.2

[M+CH3COO]-

529.12210

220.2

[M+Na-2H]-

491.08292

206.9

[M]+

470.10770

219.8

[M]-

470.10880

219.8

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

2-[(2-furylmethyl)amino]-3-{(e)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-7-methyl-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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