CID 36707

Oxymethothepin butyrate di(hydrogen maleate)

Structural Information

Molecular Formula
C26H34N2O3S
SMILES
CCCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)OC
InChI
InChI=1S/C26H34N2O3S/c1-3-7-26(29)31-17-6-12-27-13-15-28(16-14-27)23-18-20-8-4-5-9-24(20)32-25-11-10-21(30-2)19-22(23)25/h4-5,8-11,19,23H,3,6-7,12-18H2,1-2H3
InChIKey
YATGUSSJSADFSX-UHFFFAOYSA-N
Compound name
3-[4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.229 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.23628 210.7
[M+Na]+ 477.21822 212.7
[M-H]- 453.22172 215.1
[M+NH4]+ 472.26282 218.3
[M+K]+ 493.19216 211.5
[M+H-H2O]+ 437.22626 201.1
[M+HCOO]- 499.22720 217.0
[M+CH3COO]- 513.24285 216.0
[M+Na-2H]- 475.20367 208.6
[M]+ 454.22845 209.9
[M]- 454.22955 209.9
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

No patent data available for this compound.