CID 62873

Perphenazine decanoate

Structural Information

Molecular Formula
C31H44ClN3O2S
SMILES
CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C31H44ClN3O2S/c1-2-3-4-5-6-7-8-14-31(36)37-24-23-34-21-19-33(20-22-34)17-11-18-35-27-12-9-10-13-29(27)38-30-16-15-26(32)25-28(30)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3
InChIKey
WAVWONFNDBPAGA-UHFFFAOYSA-N
Compound name
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

18
Patents

557.2843 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.29158 235.9
[M+Na]+ 580.27352 237.3
[M-H]- 556.27702 236.2
[M+NH4]+ 575.31812 239.2
[M+K]+ 596.24746 228.3
[M+H-H2O]+ 540.28156 223.7
[M+HCOO]- 602.28250 234.2
[M+CH3COO]- 616.29815 250.9
[M+Na-2H]- 578.25897 231.5
[M]+ 557.28375 240.9
[M]- 557.28485 240.9
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