CID 37343

Oxyclothepin enanthate di(hydrogen maleate)

Structural Information

Molecular Formula
C28H37ClN2O2S
SMILES
CCCCCCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C28H37ClN2O2S/c1-2-3-4-5-11-28(32)33-19-8-14-30-15-17-31(18-16-30)25-20-22-9-6-7-10-26(22)34-27-13-12-23(29)21-24(25)27/h6-7,9-10,12-13,21,25H,2-5,8,11,14-20H2,1H3
InChIKey
KQIHSIDVWCZVDZ-UHFFFAOYSA-N
Compound name
3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

500.22644 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.23372 220.2
[M+Na]+ 523.21566 223.0
[M-H]- 499.21916 223.9
[M+NH4]+ 518.26026 227.2
[M+K]+ 539.18960 219.7
[M+H-H2O]+ 483.22370 210.3
[M+HCOO]- 545.22464 221.6
[M+CH3COO]- 559.24029 224.7
[M+Na-2H]- 521.20111 216.8
[M]+ 500.22589 220.7
[M]- 500.22699 220.7
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

patents stripe