CID 2060285

617694-03-8

Structural Information

Molecular Formula
C27H26N2O3S
SMILES
CC1=C(OC2=CC=CC=C12)C(=O)NC3=C(C4=C(S3)CCCC4)C(=O)NCCC5=CC=CC=C5
InChI
InChI=1S/C27H26N2O3S/c1-17-19-11-5-7-13-21(19)32-24(17)26(31)29-27-23(20-12-6-8-14-22(20)33-27)25(30)28-16-15-18-9-3-2-4-10-18/h2-5,7,9-11,13H,6,8,12,14-16H2,1H3,(H,28,30)(H,29,31)
InChIKey
FUOWJRUXWDLKFH-UHFFFAOYSA-N
Compound name
3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.1664 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.17368 209.6
[M+Na]+ 481.15562 215.3
[M-H]- 457.15912 221.8
[M+NH4]+ 476.20022 222.2
[M+K]+ 497.12956 210.5
[M+H-H2O]+ 441.16366 202.7
[M+HCOO]- 503.16460 226.0
[M+CH3COO]- 517.18025 218.6
[M+Na-2H]- 479.14107 208.4
[M]+ 458.16585 213.6
[M]- 458.16695 213.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.