CID 3048653

63917-38-4

Structural Information

Molecular Formula
C22H48N4O2S2
SMILES
C[N+]1(CC[N+](CC1)(C)CCSC[N+]2(CCOCC2)C)CCSC[N+]3(CCOCC3)C
InChI
InChI=1S/C22H48N4O2S2/c1-23(13-19-29-21-25(3)9-15-27-16-10-25)5-7-24(2,8-6-23)14-20-30-22-26(4)11-17-28-18-12-26/h5-22H2,1-4H3/q+4
InChIKey
ZDODGQFQOUISSA-UHFFFAOYSA-N
Compound name
4-[2-[1,4-dimethyl-4-[2-[(4-methylmorpholin-4-ium-4-yl)methylsulfanyl]ethyl]piperazine-1,4-diium-1-yl]ethylsulfanylmethyl]-4-methylmorpholin-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.32187 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.32915 180.9
[M+Na]+ 487.31109 179.0
[M-H]- 463.31459 182.2
[M+NH4]+ 482.35569 187.5
[M+K]+ 503.28503 159.2
[M+H-H2O]+ 447.31913 180.3
[M+HCOO]- 509.32007 174.8
[M+CH3COO]- 523.33572 206.8
[M+Na-2H]- 485.29654 190.7
[M]+ 464.32132 171.0
[M]- 464.32242 171.0
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.