CID 2911860

Oprea1_034450

Structural Information

Molecular Formula
C22H26N2O4S
SMILES
COC1=CC=CC(=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)NCC4CCCO4
InChI
InChI=1S/C22H26N2O4S/c1-27-15-7-4-6-14(12-15)20(25)24-22-19(17-9-2-3-10-18(17)29-22)21(26)23-13-16-8-5-11-28-16/h4,6-7,12,16H,2-3,5,8-11,13H2,1H3,(H,23,26)(H,24,25)
InChIKey
UADHEAKSDPAAFC-UHFFFAOYSA-N
Compound name
2-[(3-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.16132 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.168596 197.5
[M+Na]+ 437.150538 200.0
[M-H]- 413.154044 207.8
[M+NH4]+ 432.195143 210.5
[M+K]+ 453.124478 197.5
[M+H-H2O]+ 397.158580 190.9
[M+HCOO]- 459.159521 211.8
[M+CH3COO]- 473.175171 225.3
[M+Na-2H]- 435.135986 194.3
[M]+ 414.16077142 197.8
[M]- 414.16186858 197.8
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.