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 199.7
[M+Na]+ 455.14336 203.1
[M-H]- 431.14686 202.9
[M+NH4]+ 450.18796 207.8
[M+K]+ 471.11730 201.2
[M+H-H2O]+ 415.15140 192.1
[M+HCOO]- 477.15234 200.9
[M+CH3COO]- 491.16799 205.2
[M+Na-2H]- 453.12881 197.8
[M]+ 432.15359 196.9
[M]- 432.15469 196.9
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