CID 72098

Fenoverine

Structural Information

Molecular Formula
C26H25N3O3S
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CC(=O)N4C5=CC=CC=C5SC6=CC=CC=C64
InChI
InChI=1S/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2
InChIKey
UBAJTZKNDCEGKL-UHFFFAOYSA-N
Compound name
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylethanone
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

38
References

723
Patents

459.16165 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.16893 204.8
[M+Na]+ 482.15087 210.4
[M-H]- 458.15437 212.7
[M+NH4]+ 477.19547 210.9
[M+K]+ 498.12481 206.0
[M+H-H2O]+ 442.15891 194.1
[M+HCOO]- 504.15985 208.9
[M+CH3COO]- 518.17550 211.3
[M+Na-2H]- 480.13632 204.3
[M]+ 459.16110 204.5
[M]- 459.16220 204.5
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