CID 3070442

11-(4-(3-mandeloyloxypropyl)piperazino)-2-methylthio-10,11-dihydrodibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C30H34N2O3S2
SMILES
CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCCOC(=O)C(C5=CC=CC=C5)O
InChI
InChI=1S/C30H34N2O3S2/c1-36-24-12-13-28-25(21-24)26(20-23-10-5-6-11-27(23)37-28)32-17-15-31(16-18-32)14-7-19-35-30(34)29(33)22-8-3-2-4-9-22/h2-6,8-13,21,26,29,33H,7,14-20H2,1H3
InChIKey
PHVYVZXSCBFCJO-UHFFFAOYSA-N
Compound name
3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.2011 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.20838 225.9
[M+Na]+ 557.19032 226.3
[M-H]- 533.19382 230.6
[M+NH4]+ 552.23492 229.3
[M+K]+ 573.16426 223.9
[M+H-H2O]+ 517.19836 217.0
[M+HCOO]- 579.19930 225.2
[M+CH3COO]- 593.21495 228.7
[M+Na-2H]- 555.17577 223.1
[M]+ 534.20055 222.7
[M]- 534.20165 222.7
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.