CID 66553218

Jnj-47965567

Structural Information

Molecular Formula
C28H32N4O2S
SMILES
C1COCCC1(CNC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3)N4CCN(CC4)C5=CC=CC=C5
InChI
InChI=1S/C28H32N4O2S/c33-26(25-12-7-15-29-27(25)35-24-10-5-2-6-11-24)30-22-28(13-20-34-21-14-28)32-18-16-31(17-19-32)23-8-3-1-4-9-23/h1-12,15H,13-14,16-22H2,(H,30,33)
InChIKey
XREFXUCWSYMIOG-UHFFFAOYSA-N
Compound name
N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

32
Patents

488.2246 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.23188 215.2
[M+Na]+ 511.21382 215.8
[M-H]- 487.21732 224.0
[M+NH4]+ 506.25842 216.9
[M+K]+ 527.18776 209.7
[M+H-H2O]+ 471.22186 200.7
[M+HCOO]- 533.22280 221.2
[M+CH3COO]- 547.23845 219.1
[M+Na-2H]- 509.19927 215.4
[M]+ 488.22405 208.3
[M]- 488.22515 208.3
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