CID 6153396

374090-70-7

Structural Information

Molecular Formula
C29H27N5O3S2
SMILES
CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CO4)N5CCN(CC5)CC6=CC=CC=C6
InChI
InChI=1S/C29H27N5O3S2/c1-20-7-5-11-33-25(20)30-26(32-14-12-31(13-15-32)18-21-8-3-2-4-9-21)23(27(33)35)17-24-28(36)34(29(38)39-24)19-22-10-6-16-37-22/h2-11,16-17H,12-15,18-19H2,1H3/b24-17-
InChIKey
GNVYWFYDTHMUJO-ULJHMMPZSA-N
Compound name
(5Z)-5-[[2-(4-benzylpiperazin-1-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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.1555 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.16278 232.7
[M+Na]+ 580.14472 243.1
[M-H]- 556.14822 244.1
[M+NH4]+ 575.18932 235.0
[M+K]+ 596.11866 234.0
[M+H-H2O]+ 540.15276 223.8
[M+HCOO]- 602.15370 236.9
[M+CH3COO]- 616.16935 238.8
[M+Na-2H]- 578.13017 224.0
[M]+ 557.15495 235.1
[M]- 557.15605 235.1
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.