CID 6280342

372498-53-8

Structural Information

Molecular Formula
C28H29N5O3S2
SMILES
C1CC(OC1)CN2C(=O)/C(=C/C3=C(N=C4C=CC=CN4C3=O)N5CCN(CC5)CC6=CC=CC=C6)/SC2=S
InChI
InChI=1S/C28H29N5O3S2/c34-26-22(17-23-27(35)33(28(37)38-23)19-21-9-6-16-36-21)25(29-24-10-4-5-11-32(24)26)31-14-12-30(13-15-31)18-20-7-2-1-3-8-20/h1-5,7-8,10-11,17,21H,6,9,12-16,18-19H2/b23-17-
InChIKey
XLYDFQUMTHDKSH-QJOMJCCJSA-N
Compound name
(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.1712 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.17848 228.2
[M+Na]+ 570.16042 235.5
[M-H]- 546.16392 238.1
[M+NH4]+ 565.20502 230.5
[M+K]+ 586.13436 227.4
[M+H-H2O]+ 530.16846 219.3
[M+HCOO]- 592.16940 229.0
[M+CH3COO]- 606.18505 233.1
[M+Na-2H]- 568.14587 218.3
[M]+ 547.17065 226.3
[M]- 547.17175 226.3
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.