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
2
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]+ 466.204676 210.8
[M+Na]+ 488.186618 214.6
[M-H]- 464.190124 218.0
[M+NH4]+ 483.231223 217.3
[M+K]+ 504.160558 208.8
[M+H-H2O]+ 448.194660 200.7
[M+HCOO]- 510.195601 221.9
[M+CH3COO]- 524.211251 217.4
[M+Na-2H]- 486.172066 211.3
[M]+ 465.19685142 213.7
[M]- 465.19794858 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.