CID 506528

Chembl353754

Structural Information

Molecular Formula
C21H25NO3S
SMILES
CC(C)N(C1=C(SC(=C1)C2=CC=CC=C2)C(=O)O)C(=O)C3CCCCC3
InChI
InChI=1S/C21H25NO3S/c1-14(2)22(20(23)16-11-7-4-8-12-16)17-13-18(26-19(17)21(24)25)15-9-5-3-6-10-15/h3,5-6,9-10,13-14,16H,4,7-8,11-12H2,1-2H3,(H,24,25)
InChIKey
JODZOJIVVZXQBC-UHFFFAOYSA-N
Compound name
3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

371.15552 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.162796 190.0
[M+Na]+ 394.144738 191.9
[M-H]- 370.148244 198.6
[M+NH4]+ 389.189343 203.2
[M+K]+ 410.118678 188.8
[M+H-H2O]+ 354.152780 182.2
[M+HCOO]- 416.153721 202.8
[M+CH3COO]- 430.169371 217.9
[M+Na-2H]- 392.130186 184.1
[M]+ 371.15497142 188.5
[M]- 371.15606858 188.5
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