CID 218829

Nsc 116179

Structural Information

Molecular Formula
C24H36Cl2N4O2S2
SMILES
C1=CC(=NC=C1Cl)OCCCCCNCCSSCCNCCCCCOC2=NC=C(C=C2)Cl
InChI
InChI=1S/C24H36Cl2N4O2S2/c25-21-7-9-23(29-19-21)31-15-5-1-3-11-27-13-17-33-34-18-14-28-12-4-2-6-16-32-24-10-8-22(26)20-30-24/h7-10,19-20,27-28H,1-6,11-18H2
InChIKey
SFJDPZKVJLJEMJ-UHFFFAOYSA-N
Compound name
5-[(5-chloro-2-pyridinyl)oxy]-N-[2-[2-[5-[(5-chloro-2-pyridinyl)oxy]pentylamino]ethyldisulfanyl]ethyl]pentan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.16565 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.17293 214.6
[M+Na]+ 569.15487 217.3
[M-H]- 545.15837 215.6
[M+NH4]+ 564.19947 218.8
[M+K]+ 585.12881 207.4
[M+H-H2O]+ 529.16291 205.3
[M+HCOO]- 591.16385 215.8
[M+CH3COO]- 605.17950 246.4
[M+Na-2H]- 567.14032 213.9
[M]+ 546.16510 225.4
[M]- 546.16620 225.4
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.