CID 57826284

Rac-2-despiperidyl-2-amino repaglinide

Structural Information

Molecular Formula
C22H28N2O4
SMILES
CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N)C(=O)O
InChI
InChI=1S/C22H28N2O4/c1-4-28-20-12-15(9-10-17(20)22(26)27)13-21(25)24-19(11-14(2)3)16-7-5-6-8-18(16)23/h5-10,12,14,19H,4,11,13,23H2,1-3H3,(H,24,25)(H,26,27)
InChIKey
OSCVKZCOJUTUFD-UHFFFAOYSA-N
Compound name
4-[2-[[1-(2-aminophenyl)-3-methylbutyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

384.2049 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.21218 195.6
[M+Na]+ 407.19412 198.2
[M-H]- 383.19762 199.8
[M+NH4]+ 402.23872 205.2
[M+K]+ 423.16806 195.3
[M+H-H2O]+ 367.20216 186.6
[M+HCOO]- 429.20310 214.3
[M+CH3COO]- 443.21875 226.5
[M+Na-2H]- 405.17957 191.9
[M]+ 384.20435 196.1
[M]- 384.20545 196.1
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

patents stripe