CID 72188164

Chembl4793299

Structural Information

Molecular Formula
C27H37N3O5
SMILES
CC1=C(C=C(C=C1)C2=C(N=C(C(=C2C(C(=O)O)OC(C)(C)C)C)NC(=O)NC3CCOCC3)C)C
InChI
InChI=1S/C27H37N3O5/c1-15-8-9-19(14-16(15)2)22-18(4)28-24(30-26(33)29-20-10-12-34-13-11-20)17(3)21(22)23(25(31)32)35-27(5,6)7/h8-9,14,20,23H,10-13H2,1-7H3,(H,31,32)(H2,28,29,30,33)
InChIKey
NAOOWMCOKTVIGU-UHFFFAOYSA-N
Compound name
2-[3-(3,4-dimethylphenyl)-2,5-dimethyl-6-(oxan-4-ylcarbamoylamino)pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

483.27332 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.28060 221.9
[M+Na]+ 506.26254 223.8
[M-H]- 482.26604 228.9
[M+NH4]+ 501.30714 225.3
[M+K]+ 522.23648 222.4
[M+H-H2O]+ 466.27058 211.6
[M+HCOO]- 528.27152 233.8
[M+CH3COO]- 542.28717 246.7
[M+Na-2H]- 504.24799 218.1
[M]+ 483.27277 222.1
[M]- 483.27387 222.1
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.