CID 154699602

Ns00117358

Structural Information

Molecular Formula
C27H31NO4S
SMILES
CCCCCNCCOC1=CC=C(C=C1)C2C(SC3=C(O2)C=CC(=C3)O)C4=CC=C(C=C4)O
InChI
InChI=1S/C27H31NO4S/c1-2-3-4-15-28-16-17-31-23-12-7-19(8-13-23)26-27(20-5-9-21(29)10-6-20)33-25-18-22(30)11-14-24(25)32-26/h5-14,18,26-30H,2-4,15-17H2,1H3
InChIKey
FWDUZUKVAMWNDZ-UHFFFAOYSA-N
Compound name
3-(4-hydroxyphenyl)-2-[4-[2-(pentylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.1974 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.20468 213.0
[M+Na]+ 488.18662 226.7
[M+NH4]+ 483.23122 220.4
[M+K]+ 504.16056 215.7
[M-H]- 464.19012 221.3
[M+Na-2H]- 486.17207 219.9
[M]+ 465.19685 217.9
[M]- 465.19795 217.9
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

No patent data available for this compound.