CID 6158977

361993-89-7

Structural Information

Molecular Formula
C28H31N5O3S2
SMILES
CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CCCOC)N4CCN(CC4)CC5=CC=CC=C5
InChI
InChI=1S/C28H31N5O3S2/c1-20-8-6-11-32-24(20)29-25(31-15-13-30(14-16-31)19-21-9-4-3-5-10-21)22(26(32)34)18-23-27(35)33(28(37)38-23)12-7-17-36-2/h3-6,8-11,18H,7,12-17,19H2,1-2H3/b23-18-
InChIKey
QCDVZYZPAOAAKX-NKFKGCMQSA-N
Compound name
(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.1868 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.19408 229.5
[M+Na]+ 572.17602 243.1
[M+NH4]+ 567.22062 234.4
[M+K]+ 588.14996 232.6
[M-H]- 548.17952 234.4
[M+Na-2H]- 570.16147 234.2
[M]+ 549.18625 233.6
[M]- 549.18735 233.6
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.