CID 146675112

Muraglitazar metabolite m20

Structural Information

Molecular Formula
C34H34N2O13
SMILES
CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CN(CC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C(=O)OC5=CC=C(C=C5)O
InChI
InChI=1S/C34H34N2O13/c1-19-25(35-31(46-19)21-5-3-2-4-6-21)15-16-45-23-11-7-20(8-12-23)17-36(34(44)47-24-13-9-22(37)10-14-24)18-26(38)48-33-29(41)27(39)28(40)30(49-33)32(42)43/h2-14,27-30,33,37,39-41H,15-18H2,1H3,(H,42,43)/t27-,28-,29+,30-,33+/m0/s1
InChIKey
XPWHHVISGFEZFK-RIJOFNGHSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(4-hydroxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.2061 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.21338 254.4
[M+Na]+ 701.19532 259.2
[M-H]- 677.19882 254.7
[M+NH4]+ 696.23992 257.1
[M+K]+ 717.16926 253.4
[M+H-H2O]+ 661.20336 238.4
[M+HCOO]- 723.20430 258.4
[M+CH3COO]- 737.21995 270.8
[M+Na-2H]- 699.18077 272.9
[M]+ 678.20555 276.3
[M]- 678.20665 276.3
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.