CID 217551

Pentylamine, n,n'-dithiodiethylenebis(5-cyclooctyloxy-, dihydrochloride

Structural Information

Molecular Formula
C30H60N2O2S2
SMILES
C1CCCC(CCC1)OCCCCCNCCSSCCNCCCCCOC2CCCCCCC2
InChI
InChI=1S/C30H60N2O2S2/c1-3-9-17-29(18-10-4-1)33-25-15-7-13-21-31-23-27-35-36-28-24-32-22-14-8-16-26-34-30-19-11-5-2-6-12-20-30/h29-32H,1-28H2
InChIKey
YJNMNFRMKXCEQC-UHFFFAOYSA-N
Compound name
5-cyclooctyloxy-N-[2-[2-(5-cyclooctyloxypentylamino)ethyldisulfanyl]ethyl]pentan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.4096 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.41688 127.3
[M+Na]+ 567.39882 128.0
[M-H]- 543.40232 127.6
[M+NH4]+ 562.44342 127.8
[M+K]+ 583.37276 128.3
[M+H-H2O]+ 527.40686 126.4
[M+HCOO]- 589.40780 127.6
[M+CH3COO]- 603.42345 253.9
[M+Na-2H]- 565.38427 126.4
[M]+ 544.40905 127.4
[M]- 544.41015 127.4
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