PubChemLite - 2-[(2-furylmethyl)amino]-3-{(z)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one (C22H22N4O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CCCOC)NCC4=CC=CO4

InChI

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

InChIKey

GYIPHPATLFUAQS-ATVHPVEESA-N

Compound name

(5Z)-5-[[2-(furan-2-ylmethylamino)-9-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-{(z)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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