CID 46781896

874908-14-2

Structural Information

Molecular Formula
C27H36N2O5
SMILES
CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCC(C3)O)C(=O)O
InChI
InChI=1S/C27H36N2O5/c1-4-34-25-15-19(11-12-22(25)27(32)33)16-26(31)28-23(14-18(2)3)21-9-5-6-10-24(21)29-13-7-8-20(30)17-29/h5-6,9-12,15,18,20,23,30H,4,7-8,13-14,16-17H2,1-3H3,(H,28,31)(H,32,33)
InChIKey
OBMAZJVHPAVADF-UHFFFAOYSA-N
Compound name
2-ethoxy-4-[2-[[1-[2-(3-hydroxypiperidin-1-yl)phenyl]-3-methylbutyl]amino]-2-oxoethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

468.26242 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.26970 215.1
[M+Na]+ 491.25164 214.6
[M-H]- 467.25514 218.9
[M+NH4]+ 486.29624 219.0
[M+K]+ 507.22558 211.1
[M+H-H2O]+ 451.25968 204.5
[M+HCOO]- 513.26062 225.9
[M+CH3COO]- 527.27627 237.6
[M+Na-2H]- 489.23709 208.8
[M]+ 468.26187 212.7
[M]- 468.26297 212.7
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.