CID 9579113

[((1e)-2-(2-pyridyl)-1-azaprop-1-enyl)amino]{4-[2-(1-{[((1e)-2-(2-pyridyl)-1-azaprop-1-enyl)amino]thioxomethyl}(4-piperidyl))ethyl]piperidyl}methane-1-thione

Structural Information

Molecular Formula
C28H38N8S2
SMILES
C/C(=N\NC(=S)N1CCC(CC1)CCC2CCN(CC2)C(=S)N/N=C(/C3=CC=CC=N3)\C)/C4=CC=CC=N4
InChI
InChI=1S/C28H38N8S2/c1-21(25-7-3-5-15-29-25)31-33-27(37)35-17-11-23(12-18-35)9-10-24-13-19-36(20-14-24)28(38)34-32-22(2)26-8-4-6-16-30-26/h3-8,15-16,23-24H,9-14,17-20H2,1-2H3,(H,33,37)(H,34,38)/b31-21+,32-22+
InChIKey
YGRRMKSTNQODRY-RWRHWQIFSA-N
Compound name
N-[(E)-1-pyridin-2-ylethylideneamino]-4-[2-[1-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioyl]piperidin-4-yl]ethyl]piperidine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.2661 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.27338 221.3
[M+Na]+ 573.25532 218.9
[M-H]- 549.25882 226.8
[M+NH4]+ 568.29992 220.4
[M+K]+ 589.22926 210.4
[M+H-H2O]+ 533.26336 208.9
[M+HCOO]- 595.26430 223.9
[M+CH3COO]- 609.27995 223.0
[M+Na-2H]- 571.24077 219.9
[M]+ 550.26555 213.5
[M]- 550.26665 213.5
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.