CID 76971717

Tibalosina

Structural Information

Molecular Formula
C21H27NOS
SMILES
C[C@H]([C@H](C1=CC2=C(C=C1)SCC2)O)NCCCCC3=CC=CC=C3
InChI
InChI=1S/C21H27NOS/c1-16(22-13-6-5-9-17-7-3-2-4-8-17)21(23)19-10-11-20-18(15-19)12-14-24-20/h2-4,7-8,10-11,15-16,21-23H,5-6,9,12-14H2,1H3/t16-,21-/m1/s1
InChIKey
FJLRGFADCXTJNV-IIBYNOLFSA-N
Compound name
(1S,2R)-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(4-phenylbutylamino)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

62
Patents

341.18134 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.18862 182.6
[M+Na]+ 364.17056 185.9
[M-H]- 340.17406 187.6
[M+NH4]+ 359.21516 198.1
[M+K]+ 380.14450 180.1
[M+H-H2O]+ 324.17860 175.3
[M+HCOO]- 386.17954 196.5
[M+CH3COO]- 400.19519 211.5
[M+Na-2H]- 362.15601 181.4
[M]+ 341.18079 182.9
[M]- 341.18189 182.9
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