CID 5910101

372502-43-7

Structural Information

Molecular Formula
C29H31N5O2S2
SMILES
C1CCC(CC1)N2C(=O)/C(=C/C3=C(N=C4C=CC=CN4C3=O)N5CCN(CC5)CC6=CC=CC=C6)/SC2=S
InChI
InChI=1S/C29H31N5O2S2/c35-27-23(19-24-28(36)34(29(37)38-24)22-11-5-2-6-12-22)26(30-25-13-7-8-14-33(25)27)32-17-15-31(16-18-32)20-21-9-3-1-4-10-21/h1,3-4,7-10,13-14,19,22H,2,5-6,11-12,15-18,20H2/b24-19-
InChIKey
VNBABIDIYFSUOV-CLCOLTQESA-N
Compound name
(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.1919 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.19918 229.0
[M+Na]+ 568.18112 234.3
[M-H]- 544.18462 236.2
[M+NH4]+ 563.22572 230.0
[M+K]+ 584.15506 223.5
[M+H-H2O]+ 528.18916 217.4
[M+HCOO]- 590.19010 227.0
[M+CH3COO]- 604.20575 232.1
[M+Na-2H]- 566.16657 220.9
[M]+ 545.19135 222.7
[M]- 545.19245 222.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.