CID 29977672

Repaglinide (m2)

Structural Information

Molecular Formula
C27H36N2O6
SMILES
CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2NCCCCC(=O)O)C(=O)O
InChI
InChI=1S/C27H36N2O6/c1-4-35-24-16-19(12-13-21(24)27(33)34)17-25(30)29-23(15-18(2)3)20-9-5-6-10-22(20)28-14-8-7-11-26(31)32/h5-6,9-10,12-13,16,18,23,28H,4,7-8,11,14-15,17H2,1-3H3,(H,29,30)(H,31,32)(H,33,34)/t23-/m0/s1
InChIKey
ZOMBGPVQRXZSGW-QHCPKHFHSA-N
Compound name
4-[2-[[(1S)-1-[2-(4-carboxybutylamino)phenyl]-3-methylbutyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.25732 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.26460 220.1
[M+Na]+ 507.24654 226.0
[M+NH4]+ 502.29114 221.6
[M+K]+ 523.22048 222.6
[M-H]- 483.25004 220.4
[M+Na-2H]- 505.23199 221.2
[M]+ 484.25677 220.3
[M]- 484.25787 220.3
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.