CID 3067068

Brn 3567853

Structural Information

Molecular Formula
C25H28O3S
SMILES
CC(C1=CC2=C(C=C1)C(=O)C3CCCCC3CS2)C(=O)OCCC4=CC=CC=C4
InChI
InChI=1S/C25H28O3S/c1-17(25(27)28-14-13-18-7-3-2-4-8-18)19-11-12-22-23(15-19)29-16-20-9-5-6-10-21(20)24(22)26/h2-4,7-8,11-12,15,17,20-21H,5-6,9-10,13-14,16H2,1H3
InChIKey
YMNUQLHCSOVTHI-UHFFFAOYSA-N
Compound name
2-phenylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

408.1759 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.18318 197.6
[M+Na]+ 431.16512 199.0
[M-H]- 407.16862 204.6
[M+NH4]+ 426.20972 209.2
[M+K]+ 447.13906 198.3
[M+H-H2O]+ 391.17316 191.4
[M+HCOO]- 453.17410 205.9
[M+CH3COO]- 467.18975 204.5
[M+Na-2H]- 429.15057 195.7
[M]+ 408.17535 194.2
[M]- 408.17645 194.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe