CID 5273741

Chembl361163

Structural Information

Molecular Formula
C22H22N2O4S2
SMILES
C1CCC(CC1)N(C2=NC=C(S2)C(=O)O)C(=O)C3=CC=C(C=C3)OCC4=CC=CS4
InChI
InChI=1S/C22H22N2O4S2/c25-20(15-8-10-17(11-9-15)28-14-18-7-4-12-29-18)24(16-5-2-1-3-6-16)22-23-13-19(30-22)21(26)27/h4,7-13,16H,1-3,5-6,14H2,(H,26,27)
InChIKey
OBXHZZGQCJDWCP-UHFFFAOYSA-N
Compound name
2-[cyclohexyl-[4-(thiophen-2-ylmethoxy)benzoyl]amino]-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.1021 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.10938 202.9
[M+Na]+ 465.09132 207.5
[M-H]- 441.09482 214.2
[M+NH4]+ 460.13592 214.1
[M+K]+ 481.06526 203.3
[M+H-H2O]+ 425.09936 195.6
[M+HCOO]- 487.10030 214.3
[M+CH3COO]- 501.11595 211.3
[M+Na-2H]- 463.07677 198.2
[M]+ 442.10155 205.7
[M]- 442.10265 205.7
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

No patent data available for this compound.