CID 3038758

Oxyprothepin 5,8-disulfide

Structural Information

Molecular Formula
C22H28N2O3S2
SMILES
CS(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3CC2N4CCN(CC4)CCCO
InChI
InChI=1S/C22H28N2O3S2/c1-28(26)18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)29(22)27)24-12-10-23(11-13-24)9-4-14-25/h2-3,5-8,16,20,25H,4,9-15H2,1H3
InChIKey
WARRSOBQHUTGSP-UHFFFAOYSA-N
Compound name
3-[4-(3-methylsulfinyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

432.15414 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.16142 197.8
[M+Na]+ 455.14336 207.8
[M+NH4]+ 450.18796 204.5
[M+K]+ 471.11730 198.4
[M-H]- 431.14686 200.7
[M+Na-2H]- 453.12881 201.0
[M]+ 432.15359 200.9
[M]- 432.15469 200.9
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