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]+ 679.213376 254.4
[M+Na]+ 701.195318 259.2
[M-H]- 677.198824 254.7
[M+NH4]+ 696.239923 257.1
[M+K]+ 717.169258 253.4
[M+H-H2O]+ 661.203360 238.4
[M+HCOO]- 723.204301 258.4
[M+CH3COO]- 737.219951 270.8
[M+Na-2H]- 699.180766 272.9
[M]+ 678.20555142 276.3
[M]- 678.20664858 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.