PubChemLite - 497240-82-1 (C23H29N5O3S2)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)C2=C(C(=O)N3C=C(C=CC3=N2)C)/C=C\4/C(=O)N(C(=S)S4)CCCOC

InChI

InChI=1S/C23H29N5O3S2/c1-4-25-9-11-26(12-10-25)20-17(21(29)28-15-16(2)6-7-19(28)24-20)14-18-22(30)27(23(32)33-18)8-5-13-31-3/h6-7,14-15H,4-5,8-13H2,1-3H3/b18-14-

InChIKey

YOPDQZBOZKKOJA-JXAWBTAJSA-N

Compound name

(5Z)-5-[[2-(4-ethylpiperazin-1-yl)-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]+	488.17845	216.7
[M+Na]+	510.16039	225.1
[M-H]-	486.16389	219.9
[M+NH4]+	505.20499	221.7
[M+K]+	526.13433	216.0
[M+H-H2O]+	470.16843	207.8
[M+HCOO]-	532.16937	217.8
[M+CH3COO]-	546.18502	222.2
[M+Na-2H]-	508.14584	208.9
[M]+	487.17062	219.3
[M]-	487.17172	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.17845

216.7

[M+Na]+

510.16039

225.1

[M-H]-

486.16389

219.9

[M+NH4]+

505.20499

221.7

[M+K]+

526.13433

216.0

[M+H-H2O]+

470.16843

207.8

[M+HCOO]-

532.16937

217.8

[M+CH3COO]-

546.18502

222.2

[M+Na-2H]-

508.14584

208.9

[M]+

487.17062

219.3

[M]-

487.17172

219.3

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

497240-82-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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