CID 5865019

372504-24-0

Structural Information

Molecular Formula
C27H29N5O2S2
SMILES
CCCCN1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)N4CCN(CC4)CC5=CC=CC=C5)/SC1=S
InChI
InChI=1S/C27H29N5O2S2/c1-2-3-12-32-26(34)22(36-27(32)35)18-21-24(28-23-11-7-8-13-31(23)25(21)33)30-16-14-29(15-17-30)19-20-9-5-4-6-10-20/h4-11,13,18H,2-3,12,14-17,19H2,1H3/b22-18-
InChIKey
CIZLRXZDWUCSOD-PYCFMQQDSA-N
Compound name
(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.1763 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.18358 224.5
[M+Na]+ 542.16552 232.3
[M-H]- 518.16902 230.2
[M+NH4]+ 537.21012 227.5
[M+K]+ 558.13946 221.4
[M+H-H2O]+ 502.17356 213.9
[M+HCOO]- 564.17450 225.8
[M+CH3COO]- 578.19015 229.2
[M+Na-2H]- 540.15097 217.6
[M]+ 519.17575 223.9
[M]- 519.17685 223.9
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.