CID 71312378

Salicylate ionophore ii

Structural Information

Molecular Formula
C33H69N7S3
SMILES
CCCCCCCCNC(=S)NCCN(CCNC(=S)NCCCCCCCC)CCNC(=S)NCCCCCCCC
InChI
InChI=1S/C33H69N7S3/c1-4-7-10-13-16-19-22-34-31(41)37-25-28-40(29-26-38-32(42)35-23-20-17-14-11-8-5-2)30-27-39-33(43)36-24-21-18-15-12-9-6-3/h4-30H2,1-3H3,(H2,34,37,41)(H2,35,38,42)(H2,36,39,43)
InChIKey
BWPLCPVNAXASDG-UHFFFAOYSA-N
Compound name
1-[2-[bis[2-(octylcarbamothioylamino)ethyl]amino]ethyl]-3-octylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.47766 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.484936 294.1
[M+Na]+ 682.466878 303.4
[M-H]- 658.470384 285.8
[M+NH4]+ 677.511483 289.0
[M+K]+ 698.440818 301.9
[M+H-H2O]+ 642.474920 231.2
[M+HCOO]- 704.475861 281.2
[M+CH3COO]- 718.491511 287.8
[M+Na-2H]- 680.452326 276.3
[M]+ 659.47711142 282.4
[M]- 659.47820858 282.4
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

patents stripe