CID 155543804

Chembl4525743

Structural Information

Molecular Formula
C27H36N2O5
SMILES
CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3O)C(=O)O
InChI
InChI=1S/C27H36N2O5/c1-4-34-24-16-19(12-13-21(24)27(32)33)17-25(30)28-22(15-18(2)3)20-9-5-6-10-23(20)29-14-8-7-11-26(29)31/h5-6,9-10,12-13,16,18,22,26,31H,4,7-8,11,14-15,17H2,1-3H3,(H,28,30)(H,32,33)/t22-,26?/m0/s1
InChIKey
XKLRWWITGUGRPX-CHQVSRGASA-N
Compound name
2-ethoxy-4-[2-[[(1S)-1-[2-(2-hydroxypiperidin-1-yl)phenyl]-3-methylbutyl]amino]-2-oxoethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.26242 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.26970 215.9
[M+Na]+ 491.25164 224.3
[M+NH4]+ 486.29624 219.2
[M+K]+ 507.22558 219.8
[M-H]- 467.25514 218.6
[M+Na-2H]- 489.23709 219.2
[M]+ 468.26187 217.3
[M]- 468.26297 217.3
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.