CID 5273721

Chembl2092824

Structural Information

Molecular Formula
C27H30N2O4S
SMILES
CC(C)(C)C1CCC(CC1)N(C2=NC=C(S2)C(=O)O)C(=O)C3=CC=C(C=C3)OC4=CC=CC=C4
InChI
InChI=1S/C27H30N2O4S/c1-27(2,3)19-11-13-20(14-12-19)29(26-28-17-23(34-26)25(31)32)24(30)18-9-15-22(16-10-18)33-21-7-5-4-6-8-21/h4-10,15-17,19-20H,11-14H2,1-3H3,(H,31,32)
InChIKey
MXHDZJRWQFNQRM-UHFFFAOYSA-N
Compound name
2-[(4-tert-butylcyclohexyl)-(4-phenoxybenzoyl)amino]-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

478.19263 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.19991 214.9
[M+Na]+ 501.18185 216.5
[M-H]- 477.18535 225.2
[M+NH4]+ 496.22645 222.0
[M+K]+ 517.15579 212.8
[M+H-H2O]+ 461.18989 205.3
[M+HCOO]- 523.19083 225.5
[M+CH3COO]- 537.20648 236.4
[M+Na-2H]- 499.16730 210.8
[M]+ 478.19208 215.1
[M]- 478.19318 215.1
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.