CID 104946

63676-25-5

Structural Information

Molecular Formula
C27H25NO4S
SMILES
C1CCN(C1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
InChI
InChI=1S/C27H25NO4S/c29-20-7-3-19(4-8-20)27-25(23-12-9-21(30)17-24(23)33-27)26(31)18-5-10-22(11-6-18)32-16-15-28-13-1-2-14-28/h3-12,17,29-30H,1-2,13-16H2
InChIKey
JLERVPBPJHKRBJ-UHFFFAOYSA-N
Compound name
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

107
References

5602
Patents

459.15042 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.15770 209.5
[M+Na]+ 482.13964 216.4
[M-H]- 458.14314 220.2
[M+NH4]+ 477.18424 220.2
[M+K]+ 498.11358 209.8
[M+H-H2O]+ 442.14768 201.7
[M+HCOO]- 504.14862 223.1
[M+CH3COO]- 518.16427 218.0
[M+Na-2H]- 480.12509 204.9
[M]+ 459.14987 212.9
[M]- 459.15097 212.9
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