PubChemLite - 477735-20-9 (C24H31N5O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CCCOC)NCCCN4CCOCC4

InChI

InChI=1S/C24H31N5O4S2/c1-17-6-3-9-28-21(17)26-20(25-7-4-8-27-11-14-33-15-12-27)18(22(28)30)16-19-23(31)29(24(34)35-19)10-5-13-32-2/h3,6,9,16,25H,4-5,7-8,10-15H2,1-2H3/b19-16-

InChIKey

PDPXDKOZRHDRQH-MNDPQUGUSA-N

Compound name

(5Z)-3-(3-methoxypropyl)-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-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]+	518.18904	221.4
[M+Na]+	540.17098	227.5
[M-H]-	516.17448	225.8
[M+NH4]+	535.21558	224.5
[M+K]+	556.14492	219.9
[M+H-H2O]+	500.17902	212.3
[M+HCOO]-	562.17996	224.0
[M+CH3COO]-	576.19561	243.5
[M+Na-2H]-	538.15643	216.0
[M]+	517.18121	224.5
[M]-	517.18231	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.18904

221.4

[M+Na]+

540.17098

227.5

[M-H]-

516.17448

225.8

[M+NH4]+

535.21558

224.5

[M+K]+

556.14492

219.9

[M+H-H2O]+

500.17902

212.3

[M+HCOO]-

562.17996

224.0

[M+CH3COO]-

576.19561

243.5

[M+Na-2H]-

538.15643

216.0

[M]+

517.18121

224.5

[M]-

517.18231

224.5

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

477735-20-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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