CID 2934715

609794-35-6

Structural Information

Molecular Formula
C24H23N3O4S
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)C3COC4=CC=CC=C4O3)C(=O)NCC5=CN=CC=C5
InChI
InChI=1S/C24H23N3O4S/c28-22(19-14-30-17-8-2-3-9-18(17)31-19)27-24-21(16-7-1-4-10-20(16)32-24)23(29)26-13-15-6-5-11-25-12-15/h2-3,5-6,8-9,11-12,19H,1,4,7,10,13-14H2,(H,26,29)(H,27,28)
InChIKey
UGIPXELUWRIPDG-UHFFFAOYSA-N
Compound name
N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.14093 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.14821 200.3
[M+Na]+ 472.13015 203.5
[M-H]- 448.13365 210.1
[M+NH4]+ 467.17475 207.9
[M+K]+ 488.10409 200.9
[M+H-H2O]+ 432.13819 191.5
[M+HCOO]- 494.13913 210.7
[M+CH3COO]- 508.15478 207.6
[M+Na-2H]- 470.11560 202.1
[M]+ 449.14038 200.0
[M]- 449.14148 200.0
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.