PubChemLite - 372499-12-2 (C24H24N4O4S2)

Structural Information

Molecular Formula

SMILES

CC1CN(CC(O1)C)C2=C(C(=O)N3C=CC=C(C3=N2)C)/C=C\4/C(=O)N(C(=S)S4)CC5=CC=CO5

InChI

InChI=1S/C24H24N4O4S2/c1-14-6-4-8-27-20(14)25-21(26-11-15(2)32-16(3)12-26)18(22(27)29)10-19-23(30)28(24(33)34-19)13-17-7-5-9-31-17/h4-10,15-16H,11-13H2,1-3H3/b19-10-

InChIKey

VVJABWDNAGICIY-GRSHGNNSSA-N

Compound name

(5Z)-5-[[2-(2,6-dimethylmorpholin-4-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-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]+	497.13118	219.3
[M+Na]+	519.11312	231.3
[M-H]-	495.11662	230.4
[M+NH4]+	514.15772	225.0
[M+K]+	535.08706	225.1
[M+H-H2O]+	479.12116	212.9
[M+HCOO]-	541.12210	224.4
[M+CH3COO]-	555.13775	227.6
[M+Na-2H]-	517.09857	210.7
[M]+	496.12335	224.7
[M]-	496.12445	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.13118

219.3

[M+Na]+

519.11312

231.3

[M-H]-

495.11662

230.4

[M+NH4]+

514.15772

225.0

[M+K]+

535.08706

225.1

[M+H-H2O]+

479.12116

212.9

[M+HCOO]-

541.12210

224.4

[M+CH3COO]-

555.13775

227.6

[M+Na-2H]-

517.09857

210.7

[M]+

496.12335

224.7

[M]-

496.12445

224.7

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

372499-12-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe