CID 3058162

74667-83-7

Structural Information

Molecular Formula
C22H28N2O5S2
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3CC2N4CC[N+](CC4)(CCCO)[O-]
InChI
InChI=1S/C22H28N2O5S2/c1-31(28,29)18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)30(22)27)23-9-12-24(26,13-10-23)11-4-14-25/h2-3,5-8,16,20,25H,4,9-15H2,1H3
InChIKey
CDKHCDNESMFKAN-UHFFFAOYSA-N
Compound name
3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.14395 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.15123 206.0
[M+Na]+ 487.13317 216.2
[M+NH4]+ 482.17777 212.9
[M+K]+ 503.10711 207.7
[M-H]- 463.13667 208.2
[M+Na-2H]- 485.11862 210.0
[M]+ 464.14340 209.0
[M]- 464.14450 209.0
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.