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 210.8
[M+Na]+ 488.18662 214.6
[M-H]- 464.19012 218.0
[M+NH4]+ 483.23122 217.3
[M+K]+ 504.16056 208.8
[M+H-H2O]+ 448.19466 200.7
[M+HCOO]- 510.19560 221.9
[M+CH3COO]- 524.21125 217.4
[M+Na-2H]- 486.17207 211.3
[M]+ 465.19685 213.7
[M]- 465.19795 213.7
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.