CID 5273740

Chembl181754

Structural Information

Molecular Formula
C23H23N3O4S
SMILES
C1CCC(CC1)N(C2=NC=C(S2)C(=O)O)C(=O)C3=CC=C(C=C3)OCC4=CC=CC=N4
InChI
InChI=1S/C23H23N3O4S/c27-21(16-9-11-19(12-10-16)30-15-17-6-4-5-13-24-17)26(18-7-2-1-3-8-18)23-25-14-20(31-23)22(28)29/h4-6,9-14,18H,1-3,7-8,15H2,(H,28,29)
InChIKey
UEILDXHRTPHWLX-UHFFFAOYSA-N
Compound name
2-[cyclohexyl-[4-(pyridin-2-ylmethoxy)benzoyl]amino]-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.14093 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.14821 200.7
[M+Na]+ 460.13015 203.0
[M-H]- 436.13365 209.8
[M+NH4]+ 455.17475 207.7
[M+K]+ 476.10409 198.9
[M+H-H2O]+ 420.13819 190.1
[M+HCOO]- 482.13913 213.0
[M+CH3COO]- 496.15478 207.8
[M+Na-2H]- 458.11560 197.9
[M]+ 437.14038 200.1
[M]- 437.14148 200.1
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.