CID 1923099

442565-93-7

Structural Information

Molecular Formula
C26H27N5O3S2
SMILES
CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CC=C4)N5CCN(CC5)CCO
InChI
InChI=1S/C26H27N5O3S2/c1-18-6-5-9-30-22(18)27-23(29-12-10-28(11-13-29)14-15-32)20(24(30)33)16-21-25(34)31(26(35)36-21)17-19-7-3-2-4-8-19/h2-9,16,32H,10-15,17H2,1H3/b21-16-
InChIKey
CZSTXTAZDGFHKE-PGMHBOJBSA-N
Compound name
(5Z)-3-benzyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.1555 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.16278 223.6
[M+Na]+ 544.14472 231.7
[M-H]- 520.14822 228.5
[M+NH4]+ 539.18932 226.0
[M+K]+ 560.11866 221.0
[M+H-H2O]+ 504.15276 214.0
[M+HCOO]- 566.15370 223.9
[M+CH3COO]- 580.16935 228.2
[M+Na-2H]- 542.13017 216.8
[M]+ 521.15495 223.0
[M]- 521.15605 223.0
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.