CID 44146279

93665-43-1

Structural Information

Molecular Formula
C33H46N2O2S
SMILES
CCCCCCCCCC(=O)OCCN1CCN(CC1)CC/C=C\2/C3=CC=CC=C3CSC4=CC=CC=C42
InChI
InChI=1S/C33H46N2O2S/c1-2-3-4-5-6-7-8-19-33(36)37-26-25-35-23-21-34(22-24-35)20-13-17-30-29-15-10-9-14-28(29)27-38-32-18-12-11-16-31(30)32/h9-12,14-18H,2-8,13,19-27H2,1H3/b30-17-
InChIKey
FPIHMXBRLUINLA-LQNQUEJISA-N
Compound name
2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.328 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.33528 234.8
[M+Na]+ 557.31722 233.5
[M-H]- 533.32072 237.3
[M+NH4]+ 552.36182 238.9
[M+K]+ 573.29116 229.5
[M+H-H2O]+ 517.32526 223.9
[M+HCOO]- 579.32620 238.8
[M+CH3COO]- 593.34185 246.3
[M+Na-2H]- 555.30267 229.8
[M]+ 534.32745 233.5
[M]- 534.32855 233.5
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.