CID 65981

Repaglinide

Structural Information

Molecular Formula
C27H36N2O4
SMILES
CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O
InChI
InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1
InChIKey
FAEKWTJYAYMJKF-QHCPKHFHSA-N
Compound name
2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

884
References

48802
Patents

452.26752 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.27480 212.8
[M+Na]+ 475.25674 212.0
[M-H]- 451.26024 217.5
[M+NH4]+ 470.30134 217.8
[M+K]+ 491.23068 208.2
[M+H-H2O]+ 435.26478 201.7
[M+HCOO]- 497.26572 224.9
[M+CH3COO]- 511.28137 236.1
[M+Na-2H]- 473.24219 207.2
[M]+ 452.26697 210.2
[M]- 452.26807 210.2
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.