CID 3013100

1-(4-p-tolyloxy-5-p-tolyloxymethyl-tetrahydro-furan-2-yl)-1h-imidazole-4,5-dicarboxylic acid dimethyl ester

Structural Information

Molecular Formula
C26H28N2O7
SMILES
CC1=CC=C(C=C1)OC[C@H]2[C@@H](C[C@H](O2)N3C=NC(=C3C(=O)OC)C(=O)OC)OC4=CC=C(C=C4)C
InChI
InChI=1S/C26H28N2O7/c1-16-5-9-18(10-6-16)33-14-21-20(34-19-11-7-17(2)8-12-19)13-22(35-21)28-15-27-23(25(29)31-3)24(28)26(30)32-4/h5-12,15,20-22H,13-14H2,1-4H3/t20-,21+,22+/m1/s1
InChIKey
KDIDSERGZIMZAC-FSSWDIPSSA-N
Compound name
dimethyl 1-[(2S,4R,5S)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazole-4,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

480.18964 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.19692 212.5
[M+Na]+ 503.17886 217.9
[M-H]- 479.18236 224.3
[M+NH4]+ 498.22346 219.0
[M+K]+ 519.15280 216.9
[M+H-H2O]+ 463.18690 202.6
[M+HCOO]- 525.18784 230.0
[M+CH3COO]- 539.20349 236.3
[M+Na-2H]- 501.16431 206.4
[M]+ 480.18909 220.2
[M]- 480.19019 220.2
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.